|From:||Buurma, Chris F|
|Subject:||Reactive polymer cross-linking|
|Date:||Thu, 2 Jan 2020 20:59:34 +0000|
I’m new to using espresso-md, so I’ve been pouring over the documentation and examples to better familiarize myself.
I’m starting with a somewhat simple example of poly-phenylene sulfide curing and cross-linking. So I have a few polymer chains with harmonic bonds, DPD style forces, and free oxygen ‘beads’.
I setup a reaction ensemble with the reaction to take a monomer location on two different molecules along with oxygen, and then bond them. I’m currently doing this now by introducing a new monomer type ‘linked’, which I then add a new bond type after seeing its been replaced in the reaction.
Long story short: the reaction ensemble is reacting over the entire simulation space, and picking any two monomer elements, reacting them and then forcing strange long distance bonds. Can I control the reaction volume with espressomd? Ideally I’d like a small radius around the reactants.
I also looked into the cool dynamic bonds thing, but it kept creating new bonds from ‘collisions’ of my monomer elements along a polymer chain.
Chris Buurma, Ph. D.
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