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 828 and DETA 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)?

the *.mol files of the monomer and curing agent are attached.

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

thanks in advance.

Best regards,

Behrouz Arab.

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