Ice-like water structure in carbon nanotube (8,8) induces cationic hydration enhancement

Journal of Physical Chemistry C

Volumn 117, Issue 21, 2013, Pages 11412-11420

  He, Zhongjin ^a,c   Zhou, Jian ^a   Lu, Xiaohua ^b   Corry, Ben ^c  

^a SOUTH CHINA UNIVERSITY OF TECHNOLOGY   (China)

^b NANJING TECH UNIVERSITY   (China)

^c AUSTRALIAN NATIONAL UNIVERSITY   (Australia)

Author keywords

[No Author keywords available]

Indexed keywords

CATIONIC HYDRATION; COORDINATION NUMBER; DIPOLE ORIENTATION; FIRST HYDRATION SHELL; HYDRATION SHELL; IONIC HYDRATION; MOLECULAR DYNAMICS SIMULATIONS; WATER INTERACTIONS;

CARBON NANOTUBES; HYDRATION; HYDROGEN BONDS; MOLECULAR DYNAMICS; MOLECULES;

ICE;

EID: 84878356726     PISSN: 19327447     EISSN: 19327455     Source Type: Journal    
DOI: 10.1021/jp4025206     Document Type: Article

References (67)

1. Holt, J. K.; Park, H. G.; Wang, Y. M.; Stadermann, M.; Artyukhin, A. B.; Grigoropoulos, C. P.; Noy, A.; Bakajin, O. Fast Mass Transport through Sub-2-nanometer Carbon Nanotubes Science 2006, 312, 1034-1037
2. Majumder, M.; Chopra, N.; Andrews, R.; Hinds, B. J. Nanoscale Hydrodynamics: Enhanced Flow in Carbon Nanotubes Nature 2005, 438, 44-44
3. Ghosh, S.; Sood, A. K.; Kumar, N. Carbon Nanotube Flow Sensors Science 2003, 299, 1042-1044
4. Regan, B. C.; Aloni, S.; Ritchie, R. O.; Dahmen, U.; Zettl, A. Carbon Nanotubes as Nanoscale Mass Conveyors Nature 2004, 428, 924-927
5. Lee, C. Y.; Choi, W.; Han, J. H.; Strano, M. S. Coherence Resonance in a Single-Walled Carbon Nanotube Ion Channel Science 2010, 329, 1320-1324
6. Fornasiero, F.; Park, H. G.; Holt, J. K.; Stadermann, M.; Grigoropoulos, C. P.; Noy, A.; Bakajin, O. Ion Exclusion by Sub-2-nm Carbon Nanotube Pores Proc. Natl. Acad. Sci. U.S.A. 2008, 105, 17250-17255
7. Corry, B. Designing Carbon Nanotube Membranes for Efficient Water Desalination J. Phys. Chem. B 2008, 112, 1427-1434
8. Jia, Y. X.; Li, H. L.; Wang, M.; Wu, L. Y.; Hu, Y. D. Carbon Nanotube: Possible Candidate for Forward Osmosis Sep. Purif. Technol. 2010, 75, 55-60
9. Corry, B. Water and Ion Transport through Functionalised Carbon Nanotubes: Implications for Desalination Technology Energy Environ. Sci. 2011, 4, 751-759
10. Hilder, T. A.; Gordon, D.; Chung, S.-H. Computational Modeling of Transport in Synthetic Nanotubes Nanomed. Nanotechnol. Biol. Med. 2011, 7, 702-709
11. Garcia-Fandino, R.; Sansom, M. S. P. Designing Biomimetic Pores based on Carbon Nanotubes Proc. Natl. Acad. Sci. U.S.A. 2012, 109, 6939-6944
12. + Ions J. Am. Chem. Soc. 2010, 132, 1873-1877
13. Zhao, W. H.; Shang, B.; Du, S. P.; Yuan, L. F.; Yang, J.; Zeng, X. C. Highly Selective Adsorption of Methanol in Carbon Nanotubes Immersed in Methanol-water Solution J. Chem. Phys. 2012, 137, 034501
14. Shao, Q.; Huang, L. L.; Zhou, J.; Lu, L. H.; Zhang, L. Z.; Lu, X. H.; Jiang, S. Y.; Gubbins, K. E.; Zhu, Y. D.; Shen, W. F. Molecular dynamics study on diameter effect in structure of ethanol molecules confined in single-walled carbon nanotubes J. Phys. Chem. C 2007, 111, 15677-15685
15. Noskov, S. Y.; Roux, B. Importance of Hydration and Dynamics on the Selectivity of the KcsA and NaK Channels J. Gen. Physiol. 2007, 129, 135-143
16. +-Conducting Channel Nature 2006, 440, 570-574
17. Corry, B.; Thomas, M. Mechanism of Ion Permeation and Selectivity in a Voltage Gated Sodium Channel J. Am. Chem. Soc. 2012, 134, 1840-1846
18. Beckstein, O.; Sansom, M. S. P. A Hydrophobic Gate in an Ion Channel: the Closed State of the Nicotinic Acetylcholine Receptor Phys. Biol. 2006, 3, 147-159
19. Ohba, T.; Kojima, N.; Kanoh, H.; Kaneko, K. Unique Hydrogen-Bonded Structure of Water around Ca Ions Confined in Carbon Slit Pores J. Phys. Chem. C 2009, 113, 12622-12624
20. Argyris, D.; Cole, D. R.; Striolo, A. Ion-Specific Effects under Confinement: The Role of Interfacial Water ACS Nano 2010, 4, 2035-2042
21. Zhu, Y. D.; Zhou, J.; Lu, X. H.; Guo, X. J.; Lu, L. H. Molecular Simulations on Nanoconfined Water Molecule Behaviors for Nanoporous Material Applications Microfluid. Nanofluid. 2013, 10.1007/s10404-013-1143-7
22. Feng, H. J.; Zhou, J.; Lu, X. H. Molecular Dynamics Simulations on the Interfacial Structures of Electrolyte Solutions Acta Chim. Sinica 2009, 67, 2407-2412
23. Feng, H. J.; Zhou, J.; Lu, X. H.; Fichthorn, K. A. Molecular Dynamics Simulations of the Interfacial Structure of Alkali Metal Fluoride Solutions J. Chem. Phys. 2010, 133, 061103
24. Phillips, K. A.; Palmer, J. C.; Gubbins, K. E. Analysis of the Solvation Structure of Rubidium Bromide under Nanoconfinement Mol. Simul. 2012, 38, 1209-1220
25. Leng, Y. S.; Cummings, P. T. Shear Dynamics of Hydration Layers J. Chem. Phys. 2006, 125, 104701
26. Chialvo, A. A.; Cummings, P. T. Aqua Ions-Graphene Interfacial and Confinement Behavior: Insights from Isobaric-Isothermal Molecular Dynamics J. Phys. Chem. A 2011, 115, 5918-5927
27. Nicholson, D.; Quirke, N. Ion Pairing in Confined Electrolytes Mol. Simul. 2003, 29, 287-290
28. Malani, A.; Ayappa, K. G.; Murad, S. Effect of Confinement on the Hydration and Solubility of NaCl in Water Chem. Phys. Lett. 2006, 431, 88-93
29. Liu, H. M.; Murad, S.; Jameson, C. J. Ion Permeation Dynamics in Carbon Nanotubes J. Chem. Phys. 2006, 125, 084713
30. + inside Carbon Nanotubes Nano Lett. 2009, 9, 989-994
31. Cazade, P. A.; Dweik, J.; Coasne, B.; Henn, F.; Palmeri, J. Molecular Simulation of Ion-Specific Effects in Confined Electrolyte Solutions Using Polarizable Forcefields J. Phys. Chem. C 2010, 114, 12245-12257
32. Kulik, H. J.; Schwegler, E.; Galli, G. Probing the Structure of Salt Water under Confinement with First-Principles Molecular Dynamics and Theoretical X-ray Absorption Spectroscopy J. Phys. Chem. Lett. 2012, 3, 2653-2658
33. Peter, C.; Hummer, G. Ion Transport through Membrane-spanning Nanopores Studied by Molecular Dynamics Simulations and Continuum Electrostatics Calculations Biophys. J. 2005, 89, 2222-2234
34. Shao, Q.; Huang, L. L.; Zhou, J.; Lu, L. H.; Zhang, L. Z.; Lu, X. H.; Jiang, S. Y.; Gubbins, K. E.; Shen, W. F. Molecular Simulation Study of Temperature Effect on Ionic Hydration in Carbon Nanotubes Phys. Chem. Chem. Phys. 2008, 10, 1896-1906
35. Ohkubo, T.; Konishi, T.; Hattori, Y.; Kanoh, H.; Fujikawa, T.; Kaneko, K. Restricted Hydration Structures of Rb and Br Ions Confined in Slit-shaped Carbon Nanospace J. Am. Chem. Soc. 2002, 124, 11860-11861
36. Ohkubo, T.; Nishi, M.; Kuroda, Y. Actual Structure of Dissolved Zinc Ion Restricted in Less Than 1 Nanometer Micropores of Carbon J. Phys. Chem. C 2011, 115, 14954-14959
37. Levi, M. D.; Sigalov, S.; Salitra, G.; Elazari, R.; Aurbach, D. Assessing the Solvation Numbers of Electrolytic Ions Confined in Carbon Nanopores under Dynamic Charging Conditions J. Phys. Chem. Lett. 2011, 2, 120-124
38. Nishi, M.; Ohkubo, T.; Tsurusaki, K.; Itadani, A.; Ahmmad, B.; Urita, K.; Moriguchi, I.; Kittaka, S.; Kuroda, Y. Highly Compressed Nanosolution Restricted in Cylindrical Carbon Nanospaces Nanoscale 2013, 5, 2080-2088
39. Ohba, T.; Hata, K.; Kanoh, H. Significant Hydration Shell Formation Instead of Hydrogen Bonds in Nanoconfined Aqueous Electrolyte Solutions J. Am. Chem. Soc. 2012, 134, 17850-17853
40. Marcus, Y. Effect of Ions on the Structure of Water: Structure Making and Breaking Chem. Rev. 2009, 109, 1346-1370
41. Koga, K.; Gao, G. T.; Tanaka, H.; Zeng, X. C. Formation of Ordered Ice Nanotubes inside Carbon Nanotubes Nature 2001, 412, 802-805
42. Mashl, R. J.; Joseph, S.; Aluru, N. R.; Jakobsson, E. Anomalously Immobilized Water: A New Water Phase Induced by Confinement in Nanotubes Nano Lett. 2003, 3, 589-592
43. Byl, O.; Liu, J. C.; Wang, Y.; Yim, W. L.; Johnson, J. K.; Yates, J. T. Unusual Hydrogen Bonding in Water-filled Carbon Nanotubes J. Am. Chem. Soc. 2006, 128, 12090-12097
44. Hummer, G.; Rasaiah, J. C.; Noworyta, J. P. Water Conduction through the Hydrophobic Channel of a Carbon Nanotube Nature 2001, 414, 188-190
45. Berendsen, H. J. C.; Grigera, J. R.; Straatsma, T. P. The Missing Term in Effective Pair Potentials J. Phys. Chem. 1987, 91, 6269-6271
46. 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, 10089-10092
47. Miyamoto, S.; Kollman, P. A. Settle: An Analytical Version of the SHAKE and RATTLE Algorithm for Rigid Water Models J. Comput. Chem. 1992, 13, 952-962
48. Nose, S. A Molecular Dynamics Method for Simulations in the Canonical Ensemble Mol. Phys. 1984, 52, 255-268
49. Hess, B.; Kutzner, C.; van der Spoel, D.; Lindahl, E. GROMACS 4: Algorithms for Highly Efficient, Load-Balanced, and Scalable Molecular Simulation J. Chem. Theory Comput. 2008, 4, 435-447
50. Luo, C. F.; Fa, W.; Zhou, J.; Dong, J. M.; Zeng, X. C. Ferroelectric ordering in ice nanotubes confined in carbon nanotubes Nano Lett. 2008, 8, 2607-2612
51. Mikami, F.; Matsuda, K.; Kataura, H.; Maniwa, Y. Dielectric Properties of Water inside Single-Walled Carbon Nanotubes ACS Nano 2009, 3, 1279-1287
52. Soper, A. K.; Bruni, F.; Ricci, M. A. Site-site Pair Correlation Functions of Water From 25 to 400 C: Revised Analysis of New and Old Diffraction Data J. Chem. Phys. 1997, 106, 247-254
53. Wang, J.; Zhu, Y.; Zhou, J.; Lu, X. H. Diameter and Helicity Effects on Static Properties of Water Molecules Confined in Carbon Nanotubes Phys. Chem. Chem. Phys. 2004, 6, 829-835
54. Zhang, H. W.; Ye, H. F.; Zheng, Y. G.; Zhang, Z. Q. Prediction of the Viscosity of Water Confined in Carbon Nanotubes Microfluid. Nanofluid. 2011, 10, 403-414
55. Bai, J. E.; Wang, J.; Zeng, X. C. Multiwalled Ice Helixes and Ice Nanotubes Proc. Natl. Acad. Sci. U.S.A. 2006, 103, 19664-19667
56. Kyakuno, H.; Matsuda, K.; Yahiro, H.; Inami, Y.; Fukuoka, T.; Miyata, Y.; Yanagi, K.; Maniwa, Y.; Kataura, H.; Saito, T. Confined Water inside Single-walled Carbon Nanotubes: Global Phase Diagram and Effect of Finite Length J. Chem. Phys. 2011, 134, 244501
57. Ohba, T.; Taira, S.; Hata, K.; Kaneko, K.; Kanoh, H. Predominant Nanoice Growth in Single-walled Carbon Nanotubes by Water-vapor Loading RSC Advances 2012, 2, 3634-3637
58. Jazdzewska, M.; Sliwinska-Bartkowiak, M. M.; Beskrovnyy, A. I.; Vasilovskiy, S. G.; Ting, S. W.; Chan, K. Y.; Huang, L. L.; Gubbins, K. E. Novel Ice Structures in Carbon Nanopores: Pressure Enhancement Effect of Confinement Phys. Chem. Chem. Phys. 2011, 13, 9008-9013
59. Ye, H. F.; Zhang, H. W.; Zheng, Y. G.; Zhang, Z. Q. Nanoconfinement Induced Anomalous Water Diffusion inside Carbon Nanotubes Microfluid. Nanofluid. 2011, 10, 1359-1364
60. Ohba, T.; Kanoh, H. Energetic contribution to hydration shells in one-dimensional aqueous electrolyte solution by anomalous hydrogen bonds Phys. Chem. Chem. Phys. 2013, 15, 5658-5663
61. Lee, S. H.; Rasaiah, J. C. Molecular Dynamics Simulation of Ion Mobility. 2. Alkali Metal and Halide Ions Using the SPC/E Model for Water at 25 C J. Phys. Chem. 1996, 100, 1420-1425
62. Zhou, J.; Lu, X. H.; Wang, Y. R.; Shi, J. Molecular Dynamics Study on Ionic Hydration Fluid Phase Equilib. 2002, 194, 257-270
63. Song, C.; Corry, B. Intrinsic Ion Selectivity of Narrow Hydrophobic Pores J. Phys. Chem. B 2009, 113, 7642-7649
64. He, Z. J.; Zhou, J. Steered Molecular Dynamics Simulations of Ions Traversing Through Carbon Nanotubes Acta Chim. Sinica 2011, 69, 2901-2907
65. Rasaiah, J. C.; Noworyta, J. P.; Koneshan, S. Structure of Aqueous Solutions of Ions and Neutral Solutes at Infinite Dilution at a Supercritical Temperature of 683 K J. Am. Chem. Soc. 2000, 122, 11182-11193
66. Zhu, Y. D.; Guo, X. J.; Shao, Q.; Wei, M. J.; Wu, X. M.; Lu, L. H.; Lu, X. H. Molecular Simulation Study of the Effect of Inner Wall Modified Groups on Ionic Hydration Confined in Carbon Nanotube Fluid Phase Equilib. 2010, 297, 215-220
67. Hilder, T. A.; Gordon, D.; Chung, S. H. Boron Nitride Nanotubes Selectively Permeable to Cations or Anions Small 2009, 5, 2870-2875