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Carbon nanotubes are becoming universal tools and building blocks
in nanomedicine, being proposed as nanodevices for drug delivery,
DNA transfection, and biosensing. They can also be employed as
nanopores that conduct protons, ions, and small molecules (see June 2003 highlight), or
as reaction vessels for new types of chemical reactions. Studying
carbon nanotubes can assist in designing improved nanodevices. One
approach to studying nanotubes is furnished by molecular dynamics
simulations. However, such simulations must account for one key
property of nanotubes, their large polarizability due to the
mobility of -electrons over the
tube walls. Until recently this polarizability could only be calculated
through expensive quantum chemical calculations that could not be linked
to simulations imaging molecular processes around carbon nanotubes.
Recent studies (
1 ,
2 )
report now an empirical model that can be efficiently implemented into
molecular dynamics simulations to take into account the polarization
effect. The model reproduces results of more expensive quantum chemistry
calculations very well. A first application of the new model studied
the transport of water molecules through nanotubes. Water has a strong
dipole moment that polarizes the nanotube wall and, therefore, provides a
stringent test for the new methodology. For more informations, check out
our nanotube website.