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Abhilash Harpale

What are the Dreiding paramters for graphene ?

Hi,

I am using lammps to simulate PMMA-graphene composite system. I used polymer modeller to create the PMMA chains. I want to add the graphene sheet but I am not sure what bond_coeff, angle_coeff, dihedral_coeff, etc to choose for C-C interactions in graphene?

Also I create the lammps data file and input for PMMA using polymer modeller and was going though the coefficients in the generated files.  The dihedral coeffs dont seem to match the ones given in the original paper. For non bonded interactions why is the X6 (buckingham) potential used instead of the LJ potential ?

 

 

  1. force fields
  2. graphene
  3. LAMMPS
  4. polymer builder
  5. Polymer Modeler
  6. tool:polymod

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    Benjamin P Haley

    We use C-C parameters directly from the Dreiding paper.  We use X6 rather than LJ because the behavior at short interaction ranges is more stable i.e. won't produce huge forces like LJ.

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