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Electrolytic Transport in Modified Carbon Nanotubes

Summary: Electrolytic Transport in Modified
Carbon Nanotubes
Sony Joseph, R. Jay Mashl, Eric Jakobsson, and N. R. Aluru*,
Beckman Institute for AdVanced Science and Technology and Department of Molecular
and IntegratiVe Physiology and the National Center for Supercomputing Applications,
UniVersity of Illinois, Urbana, Illinois 61801
Received August 8, 2003
Molecular dynamics simulations were used to study ionic flow in carbon nanotubes with the goal of using carbon nanotubes as artificial
protein channels found in cell membranes. Previous simulations show that water and molten ions enter carbon nanotubes spontaneously. Our
simulations show that ion occupancy in a carbon nanotube solvated in an electrolyte is very low for a (16,16) uncapped tube. When partial
charges were placed on the rim atoms of the tube and an external electric field was applied, it was found that the ion occupancy increased
significantly. To mimic an ion channel in a membrane, functional groups were attached at the ends and the tube was placed in a slab. The
functionalized tube was found to conduct ions in the presence of an electric field. It is also shown that cationic or anionic selectivity could
be obtained by symmetrical placement of the functional groups.
Introduction. Transport of molecules through macromo-
lecular pores is of considerable importance in many biologi-
cal and nanoelectromechanical systems. Ion channels in cell
membranes are crucial for shaping electrical signals and
controlling flow of ions and fluids across cells. Channels


Source: Aluru, Narayana R. - Department of Mechanical and Industrial Engineering, University of Illinois at Urbana-Champaign


Collections: Engineering; Materials Science