Hi, Raj,

We have developed a coarse-grained model and its corresponding potential for multilayer graphene. The model conserves the hexagonal symmetry of graphene. It has been shown to capture mechanical properties of MLG accurately, including in-plane anisotropy, fracture behavior and orientation dependent interlayer shear, while accelerating the computational speed by at least two orders of magnitude.  

If you have questions, please let me know.

Thanks

Zhaoxu

Deleted research item The research item mentioned here has been deleted

You can use a potential like Morze potential 

Hi, Raj,

We have developed a coarse-grained model and its corresponding potential for multilayer graphene. The model conserves the hexagonal symmetry of graphene. It has been shown to capture mechanical properties of MLG accurately, including in-plane anisotropy, fracture behavior and orientation dependent interlayer shear, while accelerating the computational speed by at least two orders of magnitude.  

If you have questions, please let me know.

Thanks

Zhaoxu

Deleted research item The research item mentioned here has been deleted

Hi, Raj

The first question you need to ask yourself is what kind of simulations you are going to perform. Relevant concerns include, the spatial and temporal scale (how large the simulation system is and how long you wish to run), the properties you are interested in(thermal or mechanical. Currently it is impossible to study the optical and electrical properties using MD packages like LAMMPS.) and so on. If you want to run all-atom molecular dynamics simulations, Airebo/rebo(http://lammps.sandia.gov/doc/pair_airebo.html) is the best choice in my opinion.If you want to study a mesoscale problem using coarse-grained potential, Zhaoxu's advice is a golden one.Hopefully, it will help you. If you have any problem,please let  me know. My email address is: [email protected] Feel free to shoot me an email.

Best regards,

-Ning

Airebo or Tersoff (T89)......Erhard Albe can also do graphene real good

Thank you all for your valuable responses.

AIREBO, ReaxFF