Dear all,

I am working on molecular dynamics simulation of Epoxy  nanocomposites. so I need firstly to have a cross-linked Epoxy matrix.  as you might know, Epoxy polymers are thermoset polymers that are  product of cross-linking process between epoxy monomers and some curing  agent molecules (e.g. epoxy epon 862 and TETA curing agent).

I  have prepared  amorphous cell including monomer chains and curing agent  molecules. now, what should I do to make the molecules react with each  other. in other words, should I introduce the reacting  atoms in the  monomer and curing agent molecules to the software. if so, how can I do  this?

and one another question:

2- what's the differences between these two tasks:

   (a) sketching the final cross-linked epoxy polymer, and then, construct the amorphous cell for the composite matrix.

     (b) constructing the amorphous cell composed of "epoxy resin" and   "curing agent" molecules, and then, performing dynamics to make the   cross-linking process to occur.

    what's wrong with (a), while it seems very simpler than (b)? again, in case of (a),how can I find the right number of molecules of both (EPON 862 and TETA) and exact bonding between them so that a perfectly cured amorphous can be assumed

I would be grateful if you could help me find the answers.

thanks in advance.

Best regards,

kishore guru.

.