A flowing water chain in a (6, 6) carbon nanotube (CNT) driven by concentration difference is studied by molecular dynamics (MD) simulation. Water molecules in the CNT form a continuous water chain, which occupy the space of a 2 Å radius along the axis of channel. By computing the trajactory from the simulation run, the water density profile along the CNT is obtained and the flow behavior of water in the CNT is studied. The simulated results show that the density distribution in the CNT is lower than that in the bulk water and the solution, but the free energy distribution appears a contrary tendency. In addition, the quantity of hydrogen-bonds (H-bonds) forming in the CNT appears a fluctuation along with time, by analyzing which, it is found that the formation of H-bonds in the CNT is related to flow rate of water.
- Heat Transfer Division
Molecular Dynamics Simulation of Water Transporting Through Nanotube Driven by Concentration Difference
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Zhang, N, Li, W, & Cui, J. "Molecular Dynamics Simulation of Water Transporting Through Nanotube Driven by Concentration Difference." Proceedings of the ASME 2011 9th International Conference on Nanochannels, Microchannels, and Minichannels. ASME 2011 9th International Conference on Nanochannels, Microchannels, and Minichannels, Volume 2. Edmonton, Alberta, Canada. June 19–22, 2011. pp. 209-213. ASME. https://doi.org/10.1115/ICNMM2011-58023
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