publication . Preprint . 2012

Water Boiling inside Carbon Nanotubes: Towards Efficient Drug Release

Chaban, Vitaly V.; Prezhdo, Oleg V.;
Open Access English
  • Published: 06 Feb 2012
Abstract
We show using molecular dynamics simulation that spatial confinement of water inside carbon nanotubes (CNT) substantially increases its boiling temperature and that a small temperature growth above the boiling point dramatically raises the inside pressure. Capillary theory successfully predicts the boiling point elevation down to 2 nm, below which large deviations between the theory and atomistic simulation take place. Water behaves qualitatively different inside narrow CNTs, exhibiting transition into an unusual phase, where pressure is gas-like and grows linearly with temperature, while the diffusion constant is temperature-independent. Precise control over bo...
Subjects
free text keywords: Condensed Matter - Materials Science
Related Organizations
Funded by
NSF| Time-domain ab initio studies of excitation dynamics in nanoscale materials
Project
  • Funder: National Science Foundation (NSF)
  • Project Code: 1050405
  • Funding stream: Directorate for Mathematical & Physical Sciences | Division of Chemistry
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60 references, page 1 of 4

1. Garberoglio, G.; Johnson, J. K. Hydrogen Isotope Separation in Carbon Nanotubes: Calculation of Coupled Rotational and Translational States at High Densities. ACS Nano. 2010, 4 (3), 1703-1715.

2. Sparreboom, W.; van den Berg, A.; Eijkel, J. C. T. Principles and Applications of Nanofluidic Transport. Nat. Nanotech. 2009, 4 (11), 713-720.

3. Lee, C. Y.; Choi, W.; Han, J. H.; Strano, M. S. Coherence Resonance in a Single-Walled Carbon Nanotube Ion Channel. Science. 2010, 329 (5997), 1320-1324.

4. Liu, H. T.; He, J.; Tang, J. Y.; Liu, H.; Pang, P.; Cao, D.; Krstic, P.; Joseph, S.; Lindsay, S.; Nuckolls, C. Translocation of Single-Stranded DNA through Single-Walled Carbon Nanotubes. Science. 2010, 327 (5961), 64-67.

5. Zambrano, H. A.; Walther, J. H.; Koumoutsakos, P.; Sbalzarini, I. F. Thermophoretic Motion of Water Nanodroplets Confined inside Carbon Nanotubes. Nano Lett. 2009, 9 (1), 66-71.

6. 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 (5776), 1034-1037.

7. Peng, X. S.; Jin, J.; Nakamura, Y.; Ohno, T.; Ichinose, I. Ultrafast Permeation of Water through Protein-Based Membranes. Nat. Nanotech. 2009, 4 (6), 353-357.

8. Miyamoto, Y.; Zhang, H.; Rubio, A. First-Principles Simulations of Chemical Reactions in an HCl Molecule Embedded inside a C or BN Nanotube Induced by Ultrafast Laser Pulses. Phys. Rev. Lett. 2010, 105 (24).

9. Habenicht, B. F.; Paddison, S. J.; Tuckerman, M. E. Ab Initio Molecular Dynamics Simulations Investigating Proton Transfer in Perfluorosulfonic Acid Functionalized Carbon Nanotubes. Phys. Chem. Chem. Phys. 2010, 12 (31), 8728-8732. [OpenAIRE]

10. Yum, K. S.; Cho, H. N.; Hu, H.; Yu, M. F. Individual Nanotube-Based Needle Nanoprobes for Electrochemical Studies in Picoliter Microenvironments. ACS Nano. 2007, 1 (5), 440-448.

11. Kalugin, O. N.; Chaban, V. V.; Loskutov, V. V.; Prezhdo, O. V. Uniform Diffusion of Acetonitrile inside Carbon Nanotubes Favors Supercapacitor Performance. Nano Lett. 2008, 8 (8), 2126-2130. [OpenAIRE]

12. Lee, S. W.; Yabuuchi, N.; Gallant, B. M.; Chen, S.; Kim, B. S.; Hammond, P. T.; ShaoHorn, Y. High-Power Lithium Batteries from Functionalized Carbon-Nanotube Electrodes. Nat. Nanotech. 2010, 5 (7), 531-537.

13. Yarotski, D. A.; Kilina, S. V.; Talin, A. A.; Tretiak, S.; Prezhdo, O. V.; Balatsky, A. V.; Taylor, A. J. Scanning Tunneling Microscopy of DNA-Wrapped Carbon Nanotubes. Nano Lett. 2009, 9 (1), 12-17. [OpenAIRE]

14. Kostarelos, K.; Bianco, A.; Prato, M. Promises, Facts and Challenges for Carbon Nanotubes in Imaging and Therapeutics. Nat. Nanotech. 2009, 4 (10), 627-633.

15. Hong, S. Y.; Tobias, G.; Al-Jamal, K. T.; Ballesteros, B.; Ali-Boucetta, H.; Lozano-Perez, S.; Nellist, P. D.; Sim, R. B.; Finucane, C.; Mather, S. J., et al. Filled and Glycosylated Carbon Nanotubes for in Vivo Radioemitter Localization and Imaging. Nat. Mater. 2010, 9 (6), 485-490.

60 references, page 1 of 4
Abstract
We show using molecular dynamics simulation that spatial confinement of water inside carbon nanotubes (CNT) substantially increases its boiling temperature and that a small temperature growth above the boiling point dramatically raises the inside pressure. Capillary theory successfully predicts the boiling point elevation down to 2 nm, below which large deviations between the theory and atomistic simulation take place. Water behaves qualitatively different inside narrow CNTs, exhibiting transition into an unusual phase, where pressure is gas-like and grows linearly with temperature, while the diffusion constant is temperature-independent. Precise control over bo...
Subjects
free text keywords: Condensed Matter - Materials Science
Related Organizations
Funded by
NSF| Time-domain ab initio studies of excitation dynamics in nanoscale materials
Project
  • Funder: National Science Foundation (NSF)
  • Project Code: 1050405
  • Funding stream: Directorate for Mathematical & Physical Sciences | Division of Chemistry
Download from
60 references, page 1 of 4

1. Garberoglio, G.; Johnson, J. K. Hydrogen Isotope Separation in Carbon Nanotubes: Calculation of Coupled Rotational and Translational States at High Densities. ACS Nano. 2010, 4 (3), 1703-1715.

2. Sparreboom, W.; van den Berg, A.; Eijkel, J. C. T. Principles and Applications of Nanofluidic Transport. Nat. Nanotech. 2009, 4 (11), 713-720.

3. Lee, C. Y.; Choi, W.; Han, J. H.; Strano, M. S. Coherence Resonance in a Single-Walled Carbon Nanotube Ion Channel. Science. 2010, 329 (5997), 1320-1324.

4. Liu, H. T.; He, J.; Tang, J. Y.; Liu, H.; Pang, P.; Cao, D.; Krstic, P.; Joseph, S.; Lindsay, S.; Nuckolls, C. Translocation of Single-Stranded DNA through Single-Walled Carbon Nanotubes. Science. 2010, 327 (5961), 64-67.

5. Zambrano, H. A.; Walther, J. H.; Koumoutsakos, P.; Sbalzarini, I. F. Thermophoretic Motion of Water Nanodroplets Confined inside Carbon Nanotubes. Nano Lett. 2009, 9 (1), 66-71.

6. 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 (5776), 1034-1037.

7. Peng, X. S.; Jin, J.; Nakamura, Y.; Ohno, T.; Ichinose, I. Ultrafast Permeation of Water through Protein-Based Membranes. Nat. Nanotech. 2009, 4 (6), 353-357.

8. Miyamoto, Y.; Zhang, H.; Rubio, A. First-Principles Simulations of Chemical Reactions in an HCl Molecule Embedded inside a C or BN Nanotube Induced by Ultrafast Laser Pulses. Phys. Rev. Lett. 2010, 105 (24).

9. Habenicht, B. F.; Paddison, S. J.; Tuckerman, M. E. Ab Initio Molecular Dynamics Simulations Investigating Proton Transfer in Perfluorosulfonic Acid Functionalized Carbon Nanotubes. Phys. Chem. Chem. Phys. 2010, 12 (31), 8728-8732. [OpenAIRE]

10. Yum, K. S.; Cho, H. N.; Hu, H.; Yu, M. F. Individual Nanotube-Based Needle Nanoprobes for Electrochemical Studies in Picoliter Microenvironments. ACS Nano. 2007, 1 (5), 440-448.

11. Kalugin, O. N.; Chaban, V. V.; Loskutov, V. V.; Prezhdo, O. V. Uniform Diffusion of Acetonitrile inside Carbon Nanotubes Favors Supercapacitor Performance. Nano Lett. 2008, 8 (8), 2126-2130. [OpenAIRE]

12. Lee, S. W.; Yabuuchi, N.; Gallant, B. M.; Chen, S.; Kim, B. S.; Hammond, P. T.; ShaoHorn, Y. High-Power Lithium Batteries from Functionalized Carbon-Nanotube Electrodes. Nat. Nanotech. 2010, 5 (7), 531-537.

13. Yarotski, D. A.; Kilina, S. V.; Talin, A. A.; Tretiak, S.; Prezhdo, O. V.; Balatsky, A. V.; Taylor, A. J. Scanning Tunneling Microscopy of DNA-Wrapped Carbon Nanotubes. Nano Lett. 2009, 9 (1), 12-17. [OpenAIRE]

14. Kostarelos, K.; Bianco, A.; Prato, M. Promises, Facts and Challenges for Carbon Nanotubes in Imaging and Therapeutics. Nat. Nanotech. 2009, 4 (10), 627-633.

15. Hong, S. Y.; Tobias, G.; Al-Jamal, K. T.; Ballesteros, B.; Ali-Boucetta, H.; Lozano-Perez, S.; Nellist, P. D.; Sim, R. B.; Finucane, C.; Mather, S. J., et al. Filled and Glycosylated Carbon Nanotubes for in Vivo Radioemitter Localization and Imaging. Nat. Mater. 2010, 9 (6), 485-490.

60 references, page 1 of 4
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