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J. Phys. Chem. B XXXX, xxx, 000 A Coarse-Grained Potential Models for Phenyl-Based Molecules: II. Application to Fullerenes

By Chi-cheng Chiu, Russell Devane, Michael L. Klein, Wataru Shinoda, Preston B. Moore and Steven O. Nielsen


The interaction of fullerenes with biological systems and the environment is a topic of current interest. Coarsegrained molecular dynamics (CGMD) simulations are well-suited to investigate some of the factors involved because they provide access to time and length scales that are not accessible using fully atomistic simulation methods. In the case of buckyballs (C60) and single-walled carbon nanotubes (SWNTs), it is necessary to parametrize a CG force field that accurately captures the balance between fullerene-fullerene and fullerene-solvent interactions. Herein, we derive CG force field parameters for C60 and SWNTs by using th

Year: 2009
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