Dear Reader, I am performing simulations on SWNT-Nylon6 nanocomposites using Material Studio 2017 in order to calculate the mechanical properties of the composite. I have build Single Walled Nanotube (4,4) and Nylon-6. I packed them using the Amorphous Cell module by creating a SuperCell and conolly surface and then packing at isosurface enclosed volume. I optimised the geometry using Forcite Module and Then I ran NVT and NPT ensembles and finally Mechanical Properties simulation using Forcite module.

Now, my objective to do the same for nanocomposites packed at different volume fractions. But I cant figure out to pack at varying volume fractions.

I wish to run simulations for following data-

Sr No.-------Volume Fraction--------------------------- Cell Size (Armstrong)

1.---------------2 ------------------------------------------------ 50.01x50.01x54.2

2.---------------4 ------------------------------------------------ 35.36x35.36x54.2

3.---------------8 ------------------------------------------------ 25.05x25.05x54.2

My Queries:

1. How to change the volume fractions while packing using Amorphous Cell module.

2. While packing should we pack monomer of nylon-6 or should we create chains of polymer and then pack that?

3. I created the supercell with a,b,c =1,1,1 and then changed the lattice parameters to the ones mentioned above. Is this right approach?

I am attaching the research paper I have been following for your reference.

Thank You for your time.