Coarse-grained potential models for phenyl-based molecules: II. Application to fullerenes

Area of Science:

• Computational chemistry and biophysics.
• Nanomaterial interactions with biological systems.

Background:

• Fullerenes like C60 and single-walled carbon nanotubes (SWNTs) interact with biological systems and the environment.
• Investigating these interactions requires simulation methods that access large time and length scales.
• Coarse-grained molecular dynamics (CGMD) simulations offer this capability.

Purpose of the Study:

• To derive and validate coarse-grained (CG) force field parameters for C60 and SWNTs.
• To accurately model fullerene-fullerene and fullerene-solvent interactions.
• To enable large-scale molecular dynamics (MD) studies of these nanomaterials.

Main Methods:

• Developed CG force field parameters for C60 and SWNTs.
• Utilized optimized benzene parameters from previous work.
• Employed solubility, transfer free energy, and dimerization free-energy calculations.
• Performed cluster analysis of C60 aggregation in a hydrocarbon melt.

Main Results:

• The derived CG force field parameters show excellent agreement with experimental and fully atomistic MD data.
• Solubility and free energy data for C60 and SWNTs are accurately reproduced.
• Cluster analysis confirms the validity of the C60 aggregation model.
• The aggregation behavior differs significantly from existing models.

Conclusions:

• The developed CG force field provides a robust model for C60 and SWNT interactions.
• This model accurately captures fullerene aggregation and solvation behavior.
• The parameters are suitable for large-scale MD simulations of fullerenes in various environments.