Subject: Materials Studio script for isocyanate-crosslinked cellulose/DGEBA network — any pointers?

Dear colleagues,

I am a graduate student building a cellulose/DGEBA network crosslinked by diisocyanate in Materials Studio, and I would be grateful for a little guidance.

The chemistry is straightforward: a diisocyanate reacts with the hydroxyls of both cellulose and DGEBA to form urethane linkages. I have already packed the molecules into an amorphous cell and optimised the structure with Forcite/COMPASS. What I am struggling with is the crosslinking script itself — specifically the hydrogen transfer when the −NCO carbon bonds to a hydroxyl oxygen, and how to control the target conversion without causing premature gelation.

If anyone could share a template or point me towards a relevant example, I would be very grateful. I am happy to share my script once it works, and will gladly acknowledge any assistance.

Thank you very much for your time.

Kind regards