摘要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.
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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2009, Vol. 26 
