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Molecular Dynamics Simulations of Ions Diffusion in Carbon Nanotubes Embedded in Cell Membrane

Qing Song Tu1, Michelle Lee2, Samuel Zhang2, Shaofan Li1

Department of Civil and Environmental Engineering, University of California, Berkeley, California, 94720, USA.
Dougherty Valley High School, San Ramon, California, 94582, USA.

Computer Modeling in Engineering & Sciences 2014, 98(3), 247-259.


In this paper, we present molecular dynamics simulations of diffusion of Na+, K+, and Cl- ions through the single-walled carbon nanotubes(SWCNTs) that are embedded into the membrane of cells in aqueous solutions. A simplified atomic cell model that considers bilayer membranes is employed to study the transportation of ions inside CNTs. The simulated results indicate that the diffusion properties of ions and selectivity of CNT with respect to ions are affected by biological complexity of the cell membrane. We have found that the ion diffusion only occurs in the CNTs with chirality higher than (8, 8), which is bigger than the result without membranes (7, 7) and different ions have different critical diameters. Moreover, the CNT inserted into membrane showed selective ability to K+ against Na+, which is in agreement with the selectivity for bio-channels.


Cite This Article

Tu, Q. S., Lee, M., Zhang, S., Li, S. (2014). Molecular Dynamics Simulations of Ions Diffusion in Carbon Nanotubes Embedded in Cell Membrane. CMES-Computer Modeling in Engineering & Sciences, 98(3), 247–259.

This work is licensed under a Creative Commons Attribution 4.0 International License , which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.
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