| CONDENSED MATTER: STRUCTURE, MECHANICAL AND THERMAL PROPERTIES |
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Molecular Dynamical Simulation of Water/Ice Phase Transitions within Carbon Nanotubes under Various Pressures |
| YIN Bing, DONG Shun-Le |
| Department of Physics, Ocean University of China, Qingdao 266100 |
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| Cite this article: |
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YIN Bing, DONG Shun-Le 2009 Chin. Phys. Lett. 26 086402 |
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Abstract A molecular dynamics simulation is performed for water confined within carbon nanotubes with diameters 11.00Å and 12.38Å. Under pressures from 0.1MPa to 500MPa the simulations are carried out by cooling from 300K to 240K. Water molecules tend to transform from disordered to ordered with different configurations (square, pentagonal, hexagonal and hexagonal plus a chain). It is concluded that denser structures may appear under high pressures.
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| Keywords:
64.70.-p
61.20.Ja
65.80.+n
83.10.Rs
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Received: 07 December 2008
Published: 30 July 2009
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| PACS: |
64.70.-p
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(Specific phase transitions)
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61.20.Ja
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(Computer simulation of liquid structure)
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65.80.+n
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83.10.Rs
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(Computer simulation of molecular and particle dynamics)
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