Hi all

For an experiment, first PVA film is synthesized starting with vinyl alochol monomer. I try to simulate the same by the Materials Studio. The brief procedure is: a polyvinyl alcohol chain (chain length 20) is made. It is geometrically optimized (Forcite). Then an amorphous cell is constructed with loading 5. This amorphous cell is further geometrically optimized, followed by minimization through Discover and short molecular dynamics simulation run (NVT & NPT). The value of properties (like glass transition temperature) obtained after this step is fairly good.

Next, we are also synthesizing novel PVA film dispersed with CNF of 50 nm dia & 500nm long. The CNF is added at the incipience of the polymerization of vinyl alcohol (i.e., before polymerization happens). The SEM analysis shows physically uniform dispersion of CNF in PVA film. I wish to simulate this in MS.

I have two questions.

Is the above procedure correct?

How can I add CNF to PVA before polymerizing it?

Any help is acknowledged.

Thank You.