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Molecular dynamics simulation studies on some topics of water molecules on hydrophobic surfaces

NUCLEAR, HEAVY ION AND ATOMIC PHYSICS

Molecular dynamics simulation studies on some topics of water molecules on hydrophobic surfaces

FANG Hai-Ping，
HU Jun
Nuclear Science and TechniquesVol.17, No.2pp.71-77Published in print 20 Apr 2006
DOI：10.1016/S1001-8042(06)60015-8
CLC：O485,O411.3
41700

Molecular dynamics simulations have been used to study two topics of water molecules on hydrophobic surfaces. Some properties of the nanobubbles with different ingredients and behavior of single water chains in single-walled carbon nanochannels are exploited. Molecular simulations show that the density of the N2 and H2 are quite high, which is critical for the stability of the nanobubbles and may have potential applications, such as hydrogen storage, incorporated with recent experimental method to controllably produce hydrogen nanobubbles. The water molecules inside the nanochannel show an unexpected directed motion with long time period, which is indispensable in the future study of the dynamics of biological channels.

Molecular dynamics simulationNanobubbleNanochannel
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