I'm new in this field. I'm aware of packing and simulation but I want to know how to use simulation parameters for proper relaxation of the structure. How to obtain the accurate results to match with the experimental data? I want to know in the case of Molecular dynamics simulation. I want to calculate their mechanical properties.
If i understand your question correctly, there are many factors effect mechanical properties of CNT/Graphene- polymer nanocompsoites include loading, dispersion, distribution. orientation, crystalline of polymer and its type.
Thanks for the answer Dr. Basheer
- I have successfully packed the polymer in a CNT cell.
- Now, I want to know how to chose the simulation process(different ensemble, time step, pressure, simulation time, thermostat) to obtain the same properties as in experimental results.
- I want to know what are the things I have to see in MD trajectory before calculating the mechanical properties.
- How to know that my system is ready for the mechanical properties calculation?
Three model you have to consider
1. Amorphous / non crystalline model ( For loading and shape factor effect)
2. Crystalline / stacking model ( dispersion effect)
3. Interfacial model ( IFF(Interfacial force) and IFS ( Interfacial shear strength)calculation)
loading of CNTs also GNPs, dispersion methods, distribution, orientation of filler, crystalline of polymer and its type also type of filler ( 1D,2D,3D).
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