Lennard‐Jones parameters for small diameter carbon nanotubes and water for molecular mechanics simulations from van der Waals density functional calculations

Lennard‐Jones (LJ) parameters are derived for classical nonpolarizable force fields for carbon nanotubes (CNTs) and for CNT–water interaction from van der Waals (vdW) enhanced density functional calculations. The new LJ parameters for carbon–carbon interactions are of the same order as those previously used in the literature but differ significantly for CNT–water interactions. This may partially originate from the fact that in addition to pure vdW interactions the polarization and other quantum mechanics effects are embedded into the LJ‐potential. © 2012 Wiley Periodicals, Inc. J Comput Chem, 2012

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