REFERENCES
- Karniadakis, G.; Beskok, A.; Aluru, N. Microflows and Nanoflows: Fundamentals and Simulation; Springer: New York, 2005;Vol. 29.365–406. ISSN 0939–6047. https://doi.org/10.1007/0-387-28676-4.
- Agah, S.; Pasquali, M.; Kolomeisky, A. B. Theoretical Analysis of Selectivity Mechanisms in Molecular Transport through Channels and Nanopores. J. Chem. Phys. 2015, 142(4), 044705. DOI: https://doi.org/10.1063/1.4906234.
- Pourzamani, H.; Samani Majd, A. M.; Fadaei, S. Benzene Removal by Hybrid of Nanotubes and Magnetic Nanoparticle from Aqueous Solution. Desalin. Water Treat. 2015, 57, 1–12. DOI: https://doi.org/10.1080/19443994.2015.1098569.
- Cohen-Tanugi, D.; Grossman, J. C. Nanoporous Graphene as a Reverse Osmosis Membrane: Recent Insights from Theory and Simulation. Desalination. 2015, 366, 59–70. DOI: https://doi.org/10.1016/j.desal.2014.12.046.
- Striolo, A.;. From Interfacial Water to Macroscopic Observables: A Review. Adsorpt. Sci. Technol. 2011, 29(3), 211–258. DOI: https://doi.org/10.1260/0263-6174.29.3.211.
- Sui, H.; Han, B.; Lee, J. K.; Walian, P.; Jap, B. K. Structural Basis of Water-specific Transport through the AQP1 Water Channel. Nature. 2001, 414(6866), 872–878. DOI: https://doi.org/10.1038/414872a.
- Hummer, G.; Rasaiah, J. C.; Noworyta, J. P. Water Conduction through the Hydrophobic Channel of a Carbon Nanotube. Nature. 2001, 414(6860), 188–190. DOI: https://doi.org/10.1038/35102535.
- Beckstein, O.; Sansom, M. S. Liquid-vapor Oscillations of Water in Hydrophobic Nanopores. Proc. Natl. Acad. Sci. USA. 2003, 100(12), 7063–7068. DOI: https://doi.org/10.1073/pnas.1136844100.
- Zeidel, M. L.; Ambudkar, S. V.; Smith, B. L.; Agre, P. Reconstitution of Functional Water Channels in Liposomes Containing Purified Red Cell CHIP28 Protein. Biochemistry. 1992, 31(33), 7436–7440. DOI: https://doi.org/10.1021/bi00148a002.
- Waghe, A.; Rasaiah, J. C.; Hummer, G. Filling and Emptying Kinetics of Carbon Nanotubes in Water. J. Chem. Phys. 2002, 117(23), 10789–10795. DOI: https://doi.org/10.1063/1.1519861.
- Berezhkovskii, A.; Hummer, G. Single-file Transport of Water Molecules through a Carbon Nanotube. Phys. Rev. Lett. 2002, 89(6), 064503. DOI: https://doi.org/10.1103/physrevlett.89.064503.
- Majumder, M.; Corry, B. Anomalous Decline of Water Transport in Covalently Modified Carbon Nanotube Membranes. Chem. Commun. 2011, 47(27), 7683–7685. DOI: https://doi.org/10.1039/C1CC11134E.
- Won, C. Y.; Joseph, S.; Aluru, N. R. Effect of Quantum Partial Charges on the Structure and Dynamics of Water in Single-walled Carbon Nanotubes. J. Chem. Phys. 2006, 125(11), 114701. DOI: https://doi.org/10.1063/1.2338305.
- Eijkel, J. C. T.; Van Den Berg, A. Nanofluidics: What Is It and What Can We Expect from It? Microfluid. Nanofluid. 2005, 1:(3), 249–267. DOI: https://doi.org/10.1007/s10404-004-0012-9.
- Feng, J.; Graf, M.; Liu, K.; Ovchinnikov, D.; Dumcenco, D.; Heiranian, M.; Nandigana, V.; Aluru, N. R.; Kis, A.; Radenovic, A. Single-layer MoS2 Nanopores as Nanopower Generators. Nature. 2016, 536(7615), 197–200. DOI: https://doi.org/10.1038/nature18593.
- Siria, A.; Poncharal, P.; Biance, A. L.; Fulcrand, R.; Blasé, X.; Bocquet, L.; Purcell, S. T.; Fulcrand, R.; Blasé, X.; Bocquet, L.; et al. Giant Osmotic Energy Conversion Measured in a Single Transmembrane Boron Nitride Nanotube. Nature. 2013, 494(7438), 455–458. DOI: https://doi.org/10.1038/nature11876.
- Radha, B.; Esfandiar, A.; Wang, F. C.; Rooney, A. P.; Gopinadhan, K.; Keerthi, A.; Mishchenko, A.; Janardanan, A.; Blake, P.; Fumagalli, L.;, et al. Molecular Transport through Capillaries Made with Atomic-scale Precision. Nature.2016, 538(7624), 222–225. DOI: https://doi.org/10.1038/nature19363.
- Keyser, U. F.; Koeleman, B. N.; Van Dorp, S.; Krapf, D.; Smeets, R. M.; Lemay, S. G.; Dekker, N. H.; Dekker, C. Direct Force Measurements on DNA in a Solid-state Nanopore. Nat. Phys. 2006, 2(7), 473–477. DOI: https://doi.org/10.1038/nphys344.
- Dekker, C.;. Solid-state Nanopores. Nat. Nanotechnol. 2007, 2(4), 209–215. DOI: https://doi.org/10.1038/nnano.2007.27.
- Garaj, S.; Hubbard, W.; Reina, A.; Kong, J.; Branton, D.; Golovchenko, J. A. Graphene as a Subnanometre Trans-electrode Membrane. Nature. 2010, 467(7312), 190–193. DOI: https://doi.org/10.1038/nature09379.
- Sahu, S.; Zwolak, M.; Colloquium: Ionic Phenomena in Nanoscale Pores through 2D Materials. Rev. Mod. Phys. 2019, 912, 021004. DOI:https://doi.org/10.1103/revmodphys.91.021004.
- Kavokine, N.; Netz, R. R.; Bocquet, L. Fluids at the Nanoscale: From Continuum to Subcontinuum Transport. Annu. Rev. Fluid Mech. 2021, 53(1), 377–410. DOI: https://doi.org/10.1146/annurev-fluid-071320-095958.
- Kayvani Fard, A.; McKay, G.; Buekenhoudt, A.; Al Sulaiti, H.; Motmans, F.; Khraisheh, M.; Atieh, M. Inorganic Membranes: Preparation and Application for Water Treatment and Desalination. Materials. 2018, 11(1), 74–79. DOI: https://doi.org/10.3390/ma11010074.
- Ismail, A. F.; David, L. A Review on the Latest Development of Carbon Membranes for Gas Separation. J. Membr. Sci. 2001, 193(1), 1–18. DOI: https://doi.org/10.1016/S0376-7388(01)00510-5.
- Jones, C. W.; Koros, W. J. Carbon Molecular Sieve Gas Separation membranes-I. Preparation and Characterization Based on Polyimide Precursors. Carbon. 1994, 32(8), 1419–1425. DOI: https://doi.org/10.1016/0008-6223(94)90135-X.
- Robeson, L. M.;. Correlation of Separation Factor versus Permeability for Polymeric Membranes. J. Membr. Sci. 1991, 62(2), 165–185. DOI: https://doi.org/10.1016/0376-7388(91)80060-J.
- Alen, S. K.; Nam, S.; Dastgheib, S. A. Recent Advances in Graphene Oxide Membranes for Gas Separation Applications. Int. J. Mol. Sci. 2019, 20(22), 5609. DOI: https://doi.org/10.3390/ijms20225609.
- Verweij, H.;. Inorganic Membranes. Curr. Opin. Chem. Eng. 2012, 1(2), 156–162. DOI: https://doi.org/10.1016/j.coche.2012.03.006.
- Wu, T.; Zhang, D. Impact of Adsorption on Gas Transport in Nanopores. Sci. Rep. 2016, 6(1), 33461. DOI: https://doi.org/10.1038/srep23629.
- Ding, L.; Wei, Y.; Li, L.; Wang, H.; Xue, J.; Ding, L.-X.; Wang, S.; Caro, J. MXene Molecular Sieving Membranes for Highly Efficient Gas Separation. Nat. Commun. 2018, 9(1), 155. DOI: https://doi.org/10.1038/s41467-017-02529-6.
- Sholl, D. S.; Lively, R. P. Seven Chemical Separations to Change the World. Nature. 2016, 532(7600), 435–437. DOI: https://doi.org/10.1038/532435a.
- Gin, D. L.; Noble, R. D. Designing the Next Generation of Chemical Separation Membranes. Science. 2011, 332(6030), 674–676. DOI: https://doi.org/10.1126/science.1203771.
- Park, H. B.; Kamcev, J.; Robeson, L. M.; Elimelech, M.; Freeman, B. D. Maximizing the Right Stuff: The Trade-off between Membrane Permeability and Selectivity. Science. 2017, 356(6343), eaab0530. DOI: https://doi.org/10.1126/science.aab0530.
- Yan, Y.; Davis, M.; Gavalas, G. R. Preparation of Zeolite ZSM-5membranes by In-situ Crystallization on Porous a-Al2O3. Ind. Eng. Chem. Res. 1652–1661, 1995(34). DOI: https://doi.org/10.1021/ie00044a018.
- Kusakabe, K.; Yoneshige, S.; Murata, A.; Morooka, S. Morphology and Gas Permeance of ZSM-5-type Zeolite Membrane Formed on a Porous A-alumina Support Tube. J. Membr. Sci. 1996, 116(1), 39–46. DOI: https://doi.org/10.1016/0376-7388(96)00010-5.
- Raman, N. K.; Brinker, C. J. Organic “Template” Approach to Molecular Sieving Silica Membranes. J. Membr. Sci. 1995, 105(3), 273–279. DOI: https://doi.org/10.1016/0376-7388(95)00067-M.
- Nair, B. N.; Keizer, K.; Elferink, W. J.; Gilde, M. J.; Verweij, H.; Burggraaf, A. J. Synthesis, Characterization and Gas Permeation Studies on Microporous Silica and Alumina–silica Membranes for Separation of Propane and Propylene. J. Membr. Sci. 1996, 116(2), 161–169. DOI: https://doi.org/10.1016/0376-7388(96)00036-1.
- Diniz, D. C.; Lu, J. C.; Rudolph, G. Q.; Lin, V.; Lin, Y. S. Novel Molecular Sieve Silica Membranes: Characterization and Permeation of Single-step and Two-step Sol–gel Membrane. J. Membr. Sci. 2002, 198(1), 9–21. DOI: https://doi.org/10.1016/S0376-7388(01)00565-8.
- Rao, M. B.; Sircar, S. Nanoporous Carbon Membranes for Separation of Gas Mixtures by Selective Surface Flow. J. Membr. Sci. 1993, 85(3), 253–264. DOI: https://doi.org/10.1016/0376-7388(93)85279-6.
- Sircar, S.; Golden, T. C.; Rao, M. B. Active Carbon for Gas Separation and Storage. Carbon. 1996, 34(1), 1–12. DOI: https://doi.org/10.1016/0008-6223(95)00128-X.
- Hayashi, J.; Mizuta, H.; Yamamoto, Y.; Kusakabe, K.; Morooka, S. Pore Size Control of Carbonized BPDA-pp0ODA Polyimide Mem-brane by Chemical Vapor Deposition of Carbon. J. Membr. Sci. 1997, 124(2), 243–251. DOI: https://doi.org/10.1016/S0376-7388(96)00250-5.
- Kusuki, Y.; Shimazaki, H.; Tanihara, N.; Nakanishi, S.; Yoshinaga, T. Gas Permeation Properties and Characterization of Asymmetric Carbon Membranes Prepared by Pyrolyzing Asymmetric Polyimide Hollow Fiber Membrane. J. Membr. Sci. 1997, 134(2), 245–253. DOI: https://doi.org/10.1016/S0376-7388(97)00118-X.
- Kusakabe, K.; Yamamoto, M.; Morooka, A. Gas Permeation and Micropore Structure of Carbon Molecular Sieving Membranes Modified by Oxidation. J. Membr. Sci. 1998, 149(1), 59–67. DOI: https://doi.org/10.1016/S0376-7388(98)00156-2.
- Ma, X. H.; Yang, S. Y. Chapter 6 - Polyimide Gas Separation Membranes. In Advanced Polyimide Materials; Editor(s): Shi-Yong Yang, Elsevier: 2018; pp 257–322. doi:https://doi.org/10.1016/B978-0-12-812640-0.00006-8
- Tchoua Ngamou, P. H.; Ivanova, M. E.; Guillon, O.; Meulenberg, W. A. High-performance Carbon Molecular Sieve Membranes for Hydrogen Purification and Pervaporation Dehydration of Organic Solvents. J. Mater. Chem. A. 2019, 7(12), 7082–7091. DOI: https://doi.org/10.1039/C8TA09504C.
- Knudsen, M.;. The Laws of Molecular Flow and the Internal Viscous Streaming of Gases through Tubes. Ann. Phys. 1908, 28, 75–130.
- Sun, L.; Crooks, R. M. Single Carbon Nanotube Membranes: A Well-Defined Model for Studying Mass Transport through Nanoporous Materials. J. Am. Chem. Soc. 2000, 122(49), 12340–12345. DOI: https://doi.org/10.1021/ja002429w.
- Zhang, B.; Zhang, Y. H.; White, H. S. The Nanopore Electrode. Anal. Chem. 2004, 76(21), 6229–6238. DOI: https://doi.org/10.1021/ac049288r.
- Yang, H.; Yang, L.; Wang, H.; Xu, Z.; Zhao, Y.; Luo, Y.; Nasir, N.; Song, Y.; Wu, H.; Pan, F.;, et al. Covalent Organic Framework Membranes through a Mixed-dimensional Assembly for Molecular Separations. Nat. Commun. 2019, 10(1), 2101. DOI: https://doi.org/10.1038/s41467-019-10157-5.
- Yuan, S.; Li, X.; Zhu, J.; Zhang, G.; Van Puyvelde, P.; Van Der Bruggen, B. Covalent Organic Frameworks for Membrane Separation. Chem. Soc. Rev. 2019, 48(10), 2665–2681. DOI: https://doi.org/10.1039/C8CS00919H.
- Jeong, G. Y.; Singh, A. K.; Kim, M. G.; Gyak, K.-W.; Ryu, U.; Choi, K. M.; Kim, D.-P. Metal-organic Framework Patterns and Membranes with Heterogeneous Pores for Flow-assisted Switchable Separations. Nat. Commun. 2018, 9(1), 3968. DOI: https://doi.org/10.1038/s41467-018-06438-0.
- Jian, M.; Qiu, R.; Xia, Y.; Lu, J.; Chen, Y.; Gu, Q.; Liu, R.; Hu, C.; Qu, J.; Wang, H.;, et al. Ultrathin Water-stable Metal-organic Framework Membranes for Ion Separation. Sci. Adv.2020, 6(23), eaay3998. DOI: https://doi.org/10.1126/sciadv.aay3998.
- Lei, L.; Pan, F.; Lindbråthen, A.; Zhang, X.; Hillestad, M.; Nie, Y.; Bai, L.; He, X.; Guiver, M. D. Carbon Hollow Fiber Membranes for a Molecular Sieve with Precise-cutoff Ultra Micropores for Superior Hydrogen Separation. Nat. Commun. 2021, 12(1), 268. DOI: https://doi.org/10.1038/s41467-020-20628-9.
- Kim, M. J.; Wanunu, M.; Bell, D. C.; Meller, A. Rapid Fabrication of Uniformly Sized Nanopores and Nanopore Arrays for Parallel DNA Analysis. Adv. Mater. 2006, 18(23), 3149–3153. DOI: https://doi.org/10.1002/adma.200601191.
- Li, J.; Stein, D.; McMullan, C.; Branton, D.; Aziz, M. J.; Golovchenko, J. A. Ion-beam Sculpting at Nanometre Length Scales. Nature. 2001, 412(6843), 166–169. DOI: https://doi.org/10.1038/35084037.
- Storm, A. J.; Chen, J. H.; Ling, X. S.; Zandbergen, H. W.; Dekker, C. Fabrication of Solid-state Nanopores with Single-nanometre Precision. Nat. Mater. 2005, 2(8), 537–540. DOI: https://doi.org/10.1038/nmat941.
- Wu, M. Y.; Krapf, D.; Zandbergen, M.; Zandbergen, H.; Batson, P. E. Formation of Nanopores in a SiN/SiO2 Membrane with an Electron Beam. Appl. Phys. Lett. 2005, 87(11), 113106. DOI: https://doi.org/10.1063/1.2043247.
- Lo, C. J.; Aref, T.; Bezryadin, A. Fabrication of Symmetric Sub-5 Nm Nanopores Using Focused Ion and Electron Beams. Nanotechnology. 2006, 17(13), 3264–3267. DOI: https://doi.org/10.1088/0957-4484/17/13/031.
- Wu, S.; Park, S. R.; Ling, X. S. Lithography-Free Formation of Nanopores in Plastic Membranes Using Laser Heating. Nano Lett. 2006, 6(11), 2571–2576. DOI: https://doi.org/10.1021/nl0619498.
- Tang, Z.; Zhang, D.; Cui, W.; Zhang, H.; Pang, W.; Duan, X. Fabrications, Applications and Challenges of Solid-State Nanopores: A Mini Review. Nanomater. Nanotechnol. 2016,6:35. DOI: https://doi.org/10.5772/64015.
- Novoselov, K. S.; Falko, V. I.; Colombo, L.; Gellert, P. R.; Schwab, M. G.; Kim, K. A Roadmap for Graphene. Nature. 2012, 490(7419), 192–200. DOI: https://doi.org/10.1038/nature11458.
- Xu, P.; Yang, J.; Wang, K.; Zhou, Z.; Shen, P. W. Porous Graphene: Properties, Preparation, and Potential Applications. Chin. Sci. Bull. 2012, 57(23), 2948–2955. DOI: https://doi.org/10.1007/s11434-012-5121-3.
- Liu, Y.; Chen, X. Mechanical Properties of Nanoporous Graphene Membrane. J. Appl. Phys. 2014, 115(3), 034303. DOI: https://doi.org/10.1063/1.4862312.
- Anonymous. Graphene Opens up to New Applications. Nat. Nanotechnol. 2015, 10(5), 381. DOI:https://doi.org/10.1038/nnano.2015.110.
- Bai, J.; Xing, Z.; Shan, J.; Huang, Y.; Duan, X. Graphene Nanomesh. Nat. Nanotechnol. 2010, 5(3), 190–194. DOI: https://doi.org/10.1038/nnano.2010.8.
- Fischbein, M. D.; Drndic´, M. Electron Beam Nanosculpting of Suspended Graphene Sheets. Appl. Phys. Lett. 2008, 93(11), 113107. DOI: https://doi.org/10.1063/1.2980518.
- Zeng, Z.; Huang, X.; Yin, Z.; Li, H.; Chen, Y.; Li, H.; Zhang, Q.; Ma, J.; Boey, F.; Zhang, H. Fabrication of Graphene Nanomesh by Using an Anodic Aluminum Oxide Membrane as a Template. Adv. Mater. 2012, 24(23), 4138–4142. DOI: https://doi.org/10.1002/adma.201104281.
- Ning, G.; Fan, Z.; Wang, G.; Gao, J.; Qian, W.; Wei, F. Gram-scale Synthesis of Nanomesh Graphene with High Surface Area and Its Application in Supercapacitor Electrodes. Chem. Commun. 2011, 47(21), 5976–5978. DOI: https://doi.org/10.1039/C1CC11159K.
- O’Hern, S. C.; Boutilier, M. S. H.; Idrobo, J. C.; Song, Y.; Kong, J.; Laoui, T.; Atieh, M.; Karnik, R. Selective Ionic Transport through Tunable Subnanometer Pores in Single-layer Graphene Membranes. Nano Lett. 2014, 14(3), 1234–1241. DOI: https://doi.org/10.1021/nl404118f.
- Zhu, Y.; Murali, S.; Stoller, M. D.; Ganesh, K. J.; Cai, W.; Ferreira, P. J.; Pirkle, A.; Wallace, R. M.; Cychosz, K. A.; Thommes, M.;, et al. Carbon-based Supercapacitors Produced by Activation of Graphene. Science.2011, 332(6037), 1537–1541. DOI: https://doi.org/10.1126/science.1200770.
- Van Der Spoel, D.; Lindahl, E.; Hess, B.; Groenhof, G.; Mark, A. E.; Berendsen, H. J. C. GROMACS: Fast, Flexible, and Free. J. Comput. Chem. 2005, 26(16), 1701–1718. DOI: https://doi.org/10.1002/jcc.20291.
- Riniker, S.;. Fixed-Charge Atomistic Force Fields for Molecular Dynamics Simulations in the Condensed Phase: An Overview. J. Chem. Inf. Model. 2018, 58(3), 565–578. DOI: https://doi.org/10.1021/acs.jcim.8b00042.
- Monticelli, L.; Tieleman, D. P. Force Fields for Classical Molecular Dynamics. Methods Mol. Biol. 2013, 924, 197–213. DOI: https://doi.org/10.1007/978-1-62703-017-5_8.
- Yang, S.; Chen, L.; Holden, D.; Wang, R.; Cheng, Y.; Wells, M.; Cooper, A. I.; Ding, L.; Understanding the Effect of Host Flexibility on the Adsorption of CH4, CO2 and SF6 in Porous Organic Cages. Kristallogr. Cryst. Mater. 2019, 2347–8, 547–555. DOI:https://doi.org/10.1515/zkri-2018-2150.
- Yuan, Z.; Rajan, A. G.; Misra, R. P.; Drahushuk, L. W.; Agrawal, K. V.; Strano, M. S.; Blankschtein, D. Mechanism and Prediction of Gas Permeation through Sub-Nanometer Graphene Pores: Comparison of Theory and Simulation. ACS Nano. 2017, 11(8), 7974–7987. DOI: https://doi.org/10.1021/acsnano.7b02523.
- Hertäg, L.; Bux, H.; Caro, J.; Chmelik, C.; Remsungnen, T.; Knauth, M.; Fritzsche, S. Diffusion of CH4 and H2 in ZIF-8. J. Membr. Sci. 2011, 377(1–2), 36–41. DOI: https://doi.org/10.1016/j.memsci.2011.01.019.
- Beurroies, I.; Boulhout, M.; Llewellyn, P. L.; Kuchta, B.; Férey, G.; Serre, C.; Denoyel, R. Using Pressure to Provoke the Structural Transition of Metal–Organic Frameworks. Angew Chem. Int. Ed. 2010, 49(41), 7526–7529. DOI: https://doi.org/10.1002/anie.201003048.
- Frenkel, D.; Smith, B. Understanding Molecular Simulation: From Algorithms to Applications, Second ed.; Academic Press: San Diego, 2002.
- Hoover, W. G.; Hoover, C. G. Nonequilibrium Molecular Dynamics. Condens. Matter Phys. 2005, 8(2), 247–260. DOI: https://doi.org/10.5488/CMP.8.2.247.
- Gargallo, R.; Hünenberger, P. H.; Avilés, F. X.; Oliva, B. Molecular Dynamics Simulation of Highly Charged Proteins: Comparison of the Particle‐particle Particle‐mesh and Reaction Field Methods for the Calculation of Electrostatic Interactions. Protein Sci. 2003, 12(10), 2161. DOI: https://doi.org/10.1110/ps.03137003.
- Allen, M. P.; Tildesley, D. J. Advanced Simulation Techniques. In Computer Simulation of Liquids; Oxford University Press: New York, 1987.
- Darden, T.; York, D.; Pedersen, L. Particle Mesh Ewald: An N⋅log(N) Method for Ewald Sums in Large Systems. J. Chem. Phys. 1993, 98(12), 10089. DOI: https://doi.org/10.1063/1.464397.
- Hockney, R. W.; Eastwood, J. W. Computer Simulation Using Particles; Taylor & Francis, Inc: Bristol, PA, USA, 1988.
- Metropolis, N.; Rosenbluth, A. W.; Rosenbluth, M. N.; Teller, A. H.; Teller, E. Equation of State Calculations by Fast Computing Machines. J. Chem. Phys. 1953, 21(6), 1087. DOI: https://doi.org/10.1063/1.1699114.
- Wood, W. W.; Parker, F. R. Monte Carlo Equation of State of Molecules Interacting with the Lennard‐Jones Potential. I. A Supercritical Isotherm at about Twice the Critical Temperature. J. Chem. Phys. 1957, 27(3), 720. DOI: https://doi.org/10.1063/1.1743822.
- Barker, J. A.; Watts, R. O. Structure of Water; A Monte Carlo Calculation. Chem. Phys. Lett. 1969, 3(3), 144–145. DOI: https://doi.org/10.1016/0009-2614(69)80119-3.
- Rahman, A.; Stillinger, F. H. Molecular Dynamics Study of Liquid Water. J. Chem. Phys. 1971, 55(7), 3336. DOI: https://doi.org/10.1063/1.1676585.
- Striolo, A.; Michaelides, A.; Joly, L. The Carbon-Water Interface: Modeling Challenges and Opportunities for the Water-Energy Nexus. Annu. Rev. Chem. Biomol. 2016, 7(1), 533–556. DOI: https://doi.org/10.1146/annurev-chembioeng-080615-034455.
- Walther, J. H.; Ritos, K.; Cruz-Chu, E. R.; Megaridis, C. M.; Koumoutsakos, P. Barriers to Superfast Water Transport in Carbon Nanotube Membranes. Nano Lett. 2013; 13:1910–1914. DOI: https://doi.org/10.1021/nl304000k.
- Míguez, J. M.; Garrido, J. M.; Blas, F. J.; Segura, H.; Mejía, A.; Piñeiro, M. M. Comprehensive Characterization of Interfacial Behavior for the Mixture CO2+H2O+CH4: Comparison between Atomistic and Coarse Grained Molecular Simulation Models and Density Gradient Theory. J. Phys. Chem. C. 2014, 118(42), 24504–24519. DOI: https://doi.org/10.1021/jp507107a.
- Klein, C.; Iacovella, C. R.; McCabe, C.; Cummings, P. T. Tunable Transition from Hydration to Monomer-supported Lubrication in Zwitterionic Monolayers Revealed by Molecular Dynamics Simulation. Soft Matter. 2015, 11(17), 340–3346. DOI: https://doi.org/10.1039/C4SM02883J.
- Morgado, P.; Das, G.; McCabe, C.; Filipe, E. J. M. Vapor Pressure of Perfluoroalkylalkanes: The Role of the Dipole. J. Phys. Chem. B. 1623–1632, 2015(119). DOI: https://doi.org/10.1021/jp5109448.
- Daglar, H.; Keskin, S. Recent Advances, Opportunities, and Challenges in High-throughput Computational Screening of MOFs for Gas Separations. Coord. Chem. Rev. 2020, 422, 213470. DOI: https://doi.org/10.1016/j.ccr.2020.213470.
- Kalra, A.; Hummer, G.; Garde, S. Methane Partitioning and Transport in Hydrated Carbon Nanotubes. J. Phys. Chem. B. 2004, 108(2), 544–549. DOI: https://doi.org/10.1021/jp035828x.
- Liu, H.; Cooper, V. R.; Dai, S.; Jiang, D. Windowed Carbon Nanotubes for Efficient CO2 Removal from Natural Gas. J. Phys. Chem. Lett. 2012, 3(22), 3343–3347. DOI: https://doi.org/10.1021/jz301576.
- Ban, S.; Huang, C. Molecular Simulation of CO2/N2 Separation Using Vertically-aligned Carbon Nanotube Membranes. J. Membr. Sci. 2012, 417–418, 113–118. DOI: https://doi.org/10.1016/j.memsci.2012.06.018.
- Liu, L.; Hu, C.; Nicholson, D.; Bhatia, S. K. Inhibitory Effect of Adsorbed Water on the Transport of Methane in Carbon Nanotubes. Langmuir. 2017, 33(25), 6280–6291. DOI: https://doi.org/10.1021/acs.langmuir.7b01070.
- Foroutan, M.; Taghavi-Nasrabadi, A. Adsorption Behavior of Ternary Mixtures of Noble Gases inside Single-walled Carbon Nanotube Bundles. Chem. Phys. Lett. 2010, 497(4–6), 213–217. DOI: https://doi.org/10.1016/j.cplett.2010.08.022.
- Vela, S.; Huarte-Larrañaga, F. A Molecular Dynamics Simulation of Methane Adsorption in Single Walled Carbon Nanotube Bundles. Carbon. 2011, 49(13), 4544–4553. DOI: https://doi.org/10.1016/j.carbon.2011.06.067.
- Liu, L.; Bhatia, S. K. Influence of Morphology on Transport Properties and Interfacial Resistance in Nanoporous Carbons. J. Phys. Chem. C. 2019, 123(34), 21050–21058. DOI: https://doi.org/10.1021/acs.jpcc.9b06270.
- Castez, M. F.; Winograd, E. A.; Sánchez, V. M. Methane Flow through Organic-Rich Nanopores: The Key Role of Atomic-Scale Roughness. J. Phys. Chem. C. 2017, 121(51), 28527–28536. DOI: https://doi.org/10.1021/acs.jpcc.7b09811.
- Jiang, D.; Cooper, V. R.; Dai, S. Porous Graphene as the Ultimate Membrane for Gas Separation. Nano Lett. 2009, 9(12), 4019–4024. DOI: https://doi.org/10.1021/nl9021946.
- Tian, Z.; Mahurin, S. M.; Dai, S.; Jiang, D. Ion-Gated Gas Separation through Porous Graphene. Nano Lett. 1802–1807, 2017(17). DOI: https://doi.org/10.1021/acs.nanolett.6b05121.
- Sun, C.; Boutilier, M. S. H.; Au, H.; Poesio, P.; Bai, B.; Karnik, R.; Hadjiconstantinou, N. G. Mechanisms of Molecular Permeation through Nanoporous Graphene Membranes. Langmuir. 2014, 30(2), 675–682. DOI: https://doi.org/10.1021/la403969g.
- Wang, S.; Tian, Z.; Dai, S.; Jiang, D. Effect of Pore Density on Gas Permeation through Nanoporous Graphene Membranes. Nanoscale. 2018, 10(30), 14660. DOI: https://doi.org/10.1039/C8NR02625D.
- Shi, Q.; He, Z.; Gupta, K. M.; Wang, Y.; Lu, R. Efficient Ethanol/water Separation via Functionalized Nanoporous Graphene Membranes: Insights from Molecular Dynamics Study. J. Mater. Sci. 2017, 52(1), 173–184. DOI: https://doi.org/10.1007/s10853-016-0319-4.
- Lee, J.; Aluru, N. R. Water-solubility-driven Separation of Gases Using Graphene Membrane. J. Membr. Sci. 2013, 428, 546–553. DOI: https://doi.org/10.1016/j.memsci.2012.11.006.
- Liu, H.; Chen, Z.; Dai, S.; Jiang, D.-E. Selectivity Trend of Gas Separation through Nanoporous Graphene. J. Solid State Chem. 2015, 224, 2–6. DOI: https://doi.org/10.1016/j.jssc.2014.01.030.
- Wang, S.; Dai, S.; Jiang, D.-E. Entropic Selectivity in Air Separation via a Bilayer Nanoporous Graphene Membrane. Phys. Chem. Chem. Phys. 2019, 21(29), 16310. DOI: https://doi.org/10.1039/C9CP02670C.
- Sun, C.; Zhu, S.; Liu, M.; Shen, S.; Bai, B. Selective Molecular Sieving through a Large Graphene Nanopore with Surface Charges. J. Phys. Chem. Lett. 2019, 10(22), 7188–7194. DOI: https://doi.org/10.1021/acs.jpclett.9b02715.
- Wu, T.; Firoozabadi, A. Molecular Simulations of Binary Gas Mixture Transport and Separation in Slit Nanopores. J. Phys. Chem. C. 2018, 122(36), 20727–20735. DOI: https://doi.org/10.1021/acs.jpcc.8b04976.
- Li, W.; Zheng, X.; Dong, Z.; Li, C.; Wang, W.; Yan, Y.; Zhang, J. Molecular Dynamics Simulations of CO2/N2 Separation through Two-Dimensional Graphene Oxide Membranes. J. Phys. Chem. C. 2016, 120(45), 26061–26066. DOI: https://doi.org/10.1021/acs.jpcc.6b06940.
- Wang, P.; Lia, W.; Du, C.; Zheng, X.; Sun, X.; Yan, Y.; Zhang, J. CO2/N2 Separation via Multilayer Nanoslit Graphene Oxide Membranes: Molecular Dynamics Simulation Study. Comput. Mater. Sci. 2017, 140, 284–289. DOI: https://doi.org/10.1016/j.commatsci.2017.09.010.
- Liu, Q.; Gupta, K. M.; Xu, Q.; Liu, G.; Jin, W. Gas Permeation through Double-layer Graphene Oxide Membranes: The Role of Interlayer Distance and Pore Offset. Sep. Purif. Technol. 2019, 209, 419–425. DOI: https://doi.org/10.1016/j.seppur.2018.07.044.
- Borges, D. D.; Woellner, C. F.; Autreto, P. A. S.; Galvao, D. S. Insights on the Mechanism of Water-alcohol Separation in Multilayer Graphene Oxide Membranes: Entropic versus Enthalpic Factors. Carbon. 2018, 127, 280–286. DOI: https://doi.org/10.1016/j.carbon.2017.11.020.
- Mohammed, S.; Gadikota, G. Exploring the Role of Inorganic and Organic Interfaces on CO2 and CH4 Partitioning: Case Study of Silica, Illite, Calcite, and Kerogen Nanopores on Gas Adsorption and Nanoscale Transport Behaviors. Energy Fuels. 2020, 34(3), 3578–3590. DOI: https://doi.org/10.1021/acs.energyfuels.0c00052.
- Jiang, H.; Cheng, X.-L. Highly Selective 3D Porous Graphene Membrane for Organic Gas Separation Derived from Polyphenylene. Int. J. Hydrog. Energy. 2019, 44(44), 24267–24276. DOI: https://doi.org/10.1016/j.ijhydene.2019.07.178.
- Heiranian, M.; Farimani, A. B.; Aluru, N. R. Water Desalination with a Single-layer MoS2 Nanopore. Nat. Commun. 2015, 6(1), 8616. DOI: https://doi.org/10.1038/ncomms9616.
- Yin, K.; Huang, S.; Chen, X.; Wang, X.; Kong, J.; Chen, Y.; Xue, J. Generating Sub-nanometer Pores in Single-Layer MoS2 by Heavy-Ion Bombardment for Gas Separation: A Theoretical Perspective. ACS Appl. Mater. Interfaces. 2018, 10(34), 28909–28917. DOI: https://doi.org/10.1021/acsami.8b10569.
- Kallo, M. T.; Lennox, M. J. Understanding CO2/CH4 Separation in Pristine and Defective 2D MOF CuBDC Nanosheets via Nonequilibrium Molecular Dynamics. Langmuir. 2020, 36(45), 13591–13600. DOI: https://doi.org/10.1021/acs.langmuir.0c02434.
- Aksu, G. O.; Daglar, H.; Altintas, C.; Keskin, S. Computational Selection of High-Performing Covalent Organic Frameworks for Adsorption and Membrane-Based CO2/H2 Separation. J. Phys. Chem. C. 2020, 124(41), 22577–22590. DOI: https://doi.org/10.1021/acs.jpcc.0c07062.
- Fan, H.; Peng, M.; Strauss, I.; Mundstock, A.; Meng, H.; Caro, J. MOF-in-COF Molecular Sieving Membrane for Selective Hydrogen Separation. Nat. Commun. 2021,12:38. DOI: https://doi.org/10.1038/s41467-020-20298-7.
- Das, R.; Ali, M. E.; Abd Hamid, S. B.; Ramakrishn, S.; Chowdhury, Z. Z. Carbon Nanotube Membranes for Water Purification: A Bright Future in Water Desalination. Desalination. 2014, 336, 97–109. DOI: https://doi.org/10.1016/j.desal.2013.12.026.
- Koh, D. Y.; Lively, R. P. Nanoporous Graphene: Membranes at the Limit. Nat. Nanotechnol. 2015, 10(5), 385–386. DOI: https://doi.org/10.1038/nnano.2015.77.