Paper Citing NAMD - Abstract
Zhang, Ning; Li, Weizhong; Cui, Jing
Molecular Dynamics Simulation of Water Transporting through Nanotube Driven by Concentration Difference
PROCEEDINGS OF THE ASME 9TH INTERNATIONAL CONFERENCE ON NANOCHANNELS, MICROCHANNELS AND MINICHANNELS 2011, VOL 2, 209-213, 2012
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 angstrom 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.
