Shape effect of nanochannels on water mobility

Abstract

Confinement can induce unusual behaviors of water. Inspired by the fabrication of carbon nanotubes with noncircular cross sections, we performed molecular dynamics simulations to investigate the mobilities of water confined in carbon nanochannels with circular, square, and equilateral triangular cross sections over a variety of dimensions. We find that water exhibits disparate mobilities across different types of channels below 0.796 nm². Notably, compared with the other two channels, water in equilateral triangular channels displays the greatest mobilities. Moreover, at 0.425 nm², different ordered structures are found in the three channels, and water inside the square channel exhibits an extremely low mobility. It is also found that above 0.796 nm², the mobilities along the tube axis of water converge to that of the bulk. These phenomena are understood by analyzing the structure, dynamics, and hydrogen bonding of water. Our work explores the mobilities of water across noncircular carbon nanochannels, which may expand the prospect of noncircular nanochannels in scientific studies and practical applications, such as desalination and drug delivery.

Keywords

molecular dynamics simulations / mobility / noncircular / nanochannel / water

References

[1] Karttunen2010JPCB. K. Kaszuba, T. Rog, K. Bryl, I. Vattulainen, and M. Karttunen, Molecular dynamics simulations reveal fundamental role of water as factor determining affinity of binding of beta-blocker nebivolol to beta(2)-adrenergic receptor, J. Phys. Chem. B 114, 8374 (2010)

[2] B. L. de Groot and H. Grubmuller, Water permeation across biological membranes: Mechanism and dynamics of aquaporin-1 and GlpF, Science 294, 2353 (2001)

[3] X. Gong, J. Li, H. Zhang, R. Wan, H. Lu, S. Wang, and H. P. Fang, Enhancement of water permeation across a nanochannel by the structure outside the channel, Phys. Rev. Lett. 101, 257801 (2008)

[4] X. Y. Li, Y. C. Shi, Y. L. Yang, H. L. Du, R. H. Zhou, and Y. L. Zhao, How does water-nanotube interaction influence water flow through the nanochannel? J. Chem. Phys. 136, 175101 (2012)

[5] M. F. L. De Volder, S. H. Tawfick, R. H. Baughman, and A. J. Hart, Carbon nanotubes: Present and future commercial applications, Science 339, 535 (2013)

[6] D. Cohen-Tanugi and J. C. Grossman, Water desalination across nanoporous graphene, Nano Lett. 12, 3602 (2012).

[7] R. Z. Wan, J. Y. Li, H. J. Lu, and H. P. Fang, Controllable water channel gating of nanometer dimensions, J. Am. Chem. Soc. 127, 7166 (2005)

[8] Q. W. Chen, L. Y. Meng, Q. K. Li, D. Wang, W. Guo, Z. G. Shuai, and L. Jiang, Water transport and purification in nanochannels controlled by asymmetric wettability, Small 7, 2225 (2011)

[9] B. Corry, Water and ion transport through functionalised carbon nanotubes: Implications for desalination technology, Energy Environ. Sci. 4, 751 (2011)

[10] B. Corry, Designing carbon nanotube membranes for efficient water desalination, J. Phys. Chem. B 112, 1427 (2008)

[11] X. J. Gong, J. C. Li, K. Xu, J. F.Wang, and H. Yang, A controllable molecular sieve for Na⁺ andK⁺ ions, J. Am. Chem. Soc. 132, 1873 (2010)

[12] J. Dzubiella and J. P. Hansen, Electric-field-controlled water and ion permeation of a hydrophobic nanopore, J. Chem. Phys. 122, 234706 (2005)

[13] T. Panczyk, T. P. Warzocha, and P. J. Camp, A magnetically controlled molecular nanocontainer as a drug delivery system: The effects of carbon nanotube and magnetic nanoparticle parameters from Monte Carlo simulations, J. Phys. Chem. C 114, 21299 (2010)

[14] Y. L. Zhao, Y. L. Song, W. G. Song, W. Liang, X. Y. Jiang, Z. Y. Tang, H. X. Xu, Z. X. Wei, Y. Q. Liu, M. H. Liu, L. Jiang, X. H. Bao, L. J. Wan, and C. L. Bai, Progress of nanoscience in China, Front. Phys. 9, 288 (2014)

[15] S. Cambre, B. Schoeters, S. Luyckx, E. Goovaerts, and W. Wenseleers, Experimental observation of single-file water filling of thin single-wall carbon nanotubes down to chiral index (5,3), Phys. Rev. Lett. 104, 207401 (2010)

[16] Y. Wang, Y. J. Zhao, and J. P. Huang, Giant pumping of single-file water molecules in a carbon nanotube, J. Phys. Chem. B 115, 13275 (2011)

[17] H. Lu, J. Li, X. Gong, R. Wan, L. Zeng, and H. P. Fang, Water permeation and wavelike density distributions inside narrow nanochannels, Phys. Rev. B 77, 174115 (2008)

[18] J. Y. Su and H. X. Guo, Control of unidirectional transport of single-file water molecules through carbon nanotubes in an electric field, ACS Nano 5, 351 (2011)

[19] G. Hummer, J. C. Rasaiah, and J. P. Noworyta, Water conduction through the hydrophobic channel of a carbon nanotube, Nature 414, 188 (2001)

[20] X. W. Meng, Y. Wang, Y. J. Zhao, and J. P. Huang, Gating of a water nanochannel driven by dipolar molecules, J. Phys. Chem. B 115, 4768 (2011)

[21] J. Y. Li, X. J. Gong, H. J. Lu, D. Li, and R. H. Zhou, Electrostatic gating of a nanometer water channel, Proc. Natl. Acad. Sci. USA 104, 3687 (2007)

[22] X. J. Gong, J. Y. Li, H. J. Lu, R. Z. Wan, J. C. Li, J. Hu, and H. P. Fang, A charge-driven molecular water pump, Nature Nanotech. 2, 709 (2007)

[23] Y. B. Chen, Y. H. Liu, Y. Zeng, W. Mao, L. Hu, Z. L. Mao, and H. Q. Xu, Optimal aspect ratio of endocytosed spherocylindrical nanoparticle, Front. Phys. 10, 108702 (2015)

[24] R. García-Fandiño and M. S. P. Sansom, Designing biomimetic pores based on carbon nanotubes, Proc. Natl. Acad. Sci. USA 109, 6939 (2012)

[25] G. X. Guo, L. Zhang, and Y. Zhang, Molecular dynamics study of the infiltration of lipidwrapping C60 and polyhydroxylated single-walled nanotubes into lipid bilayers, Front. Phys. 10, 108601 (2015)

[26] X. Y. Zhou, F. M. Wu, J. L. Kou, X. C. Nie, Y. Liu, and H. J. Lu, Vibrating-charge-driven water pump controlled by the deformation of the carbon nanotube, J. Phys. Chem. B 117, 11681 (2013)

[27] R. Qiao and N. R. Aluru, Atypical dependence of electroosmotic transport on surface charge in a single-wall carbon nanotube, Nano Lett. 3, 1013 (2003)

[28] G. X. Nie, Y. Wang, and J. P. Huang, Role of confinement in water solidification under electric fields, Front. Phys. 10, 106101 (2015)

[29] T. Qiu and J. P. Huang, Unprecedentedly rapid transport of single-file rolling water molecules, Front. Phys. 10, 106102 (2015)

[30] K. Koga, G. T. Gao, H. Tanaka, and X. C. Zeng, Formation of ordered ice nanotubes inside carbon nanotubes, Nature 412, 802 (2001)

[31] Y. Maniwa, H. Kataura, M. Abe, A. Udaka, S. Suzuki, Y. Achiba, H. Kira, K. Matsuda, H. Kadowaki, and Y. Okabe, Ordered water inside carbon nanotubes: Formation of pentagonal to octagonal ice-nanotubes, Chem. Phys. Lett. 401, 534 (2005)

[32] R. J. Mashl, S. Joseph, N. R. Aluru, and E. Jakobsson, Anomalously immobilized water: A new water phase induced by confinement in nanotubes, Nano Lett. 3, 589 (2003)

[33] S. R. Venna and M. A. Carreon, Metal organic framework membranes for carbon dioxide separation, Chem. Eng. Sci. 124, 3 (2015)

[34] P. Nugent, Y. Belmabkhout, S. D. Burd, A. J. Cairns, R. Luebke, K. Forrest, T. Pham, S. Q. Ma, B. Space, L. Wojtas, M. Eddaoudi, and M. J. Zaworotko, Porous materials with optimal adsorption thermodynamics and kinetics for CO₂ separation, Nature 495, 80 (2013)

[35] S. Shirazian and S. N. Ashrafizadeh, Synthesis of substratemodified LTA zeolite membranes for dehydration of natural gas, Fuel 148, 112 (2015)

[36] G. Sneddon, A. Greenaway, and H. H. P. Yiu, The potential applications of nanoporous materials for the adsorption, separation, and catalytic conversion of carbon dioxide, Adv. Energy Mater. 4, 1301873 (2014)

[37] K. Murata, K. Mitsuoka, T. Hirai, T. Walz, P. Agre, J. B. Heymann, A. Engel, and Y. Fujiyoshi, Structural determinants of water permeation through aquaporin-1, Nature 407, 599 (2000)

[38] C. Q. Zhu, H. Li, and S. Meng, Transport behavior of water molecules through two-dimensional nanopores, J. Phys. Chem. 141, 18C528 (2014)

[39] C. Q. Zhu, H. Li, X. C. Zeng, E. G. Wang, and S. Meng, Quantized water transport: Ideal desalination through graphyne-4 membrane, Sci. Rep. 3, 3163 (2013)

[40] T. Yanagishita, M. Sasaki, K. Nishio, and H. Masuda, Carbon nanotubes with a triangular cross-section, fabricated using anodic porous alumina as the template, Adv. Mater. 16, 429 (2004)

[41] F. Xu, J. E. Wharton, and C. R. Martin, Template synthesis of carbon nanotubes with diamond-shaped cross sections, Small 3, 1718 (2007)

[42] J. Zang, A. Treibergs, Y. Han, and F. Liu, Geometric constant defining shape transitions of carbon nanotubes under pressure, Phys. Rev. Lett. 92, 105501 (2004)

[43] W. H. Mu, J. S. Cao, and Z. C. Ou-Yang, Shape transition of unstrained flattest single-walled carbon nanotubes under pressure, J. Appl. Phys. 115, 044512 (2014)

[44] A. Zobelli, A. Gloter, C. P. Ewels, and C. Colliex, Shaping single walled nanotubes with an electron beam, Phys. Rev. B 77, 045410 (2008)

[45] G. F. Wu, J. L. Wang, X. C. Zeng, H. Hu, and F. Ding, Controlling cross section of carbon nanotubes via selective hydrogenation, J. Phys. Chem. C 114, 11753 (2010)

[46] T. Qiu, X. W. Meng, and J. P. Huang, Nonstraight nanochannels transfer water faster than straight nanochannels, J. Phys. Chem. B 119, 1496 (2015)

[47] L. Hao, J. Y. Su, and H. X. Guo, Water permeation through a charged channel, J. Phys. Chem. B 117, 7685 (2013)

[48] B. Hess, C. Kutzner, D. Van De Spoel, and E. Lindahl, GROMACS 4: Algorithms for highly efficient, load-balanced, and scalable molecular simulation, J. Chem. Theory. Comp. 4, 435 (2008)

[49] H. J. C. Berendsen, J. R. Grigera, and T. P. Straatsma, The missing term in effective pair potentials, J. Phys. Chem. 91, 6269 (1987)

[50] T. A. Darden, D. M. York, and L. G. Pedersen, Particle mesh Ewald: An N-log(N) method for Ewald sums in large systems, J. Chem. Phys. 98, 10089 (1993)

[51] S. Nosé, A unified formulation of the constant temperature molecular dynamics methods, J. Chem. Phys. 81, 511 (1984)

[52] W. G. Hoover, Canonical dynamics: Equilibrium phase-space distributions, Phys. Rev. A 31, 1695 (1985)

[53] Z. J. He, J. Zhou, X. H. Lu, and B. Corry, Ice-like water structure in carbon nanotube (8,8) induces cationic hydration enhancement, J. Phys. Chem. C 117, 11412 (2013)

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