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Reactive polymer cross-linking

From: Buurma, Chris F
Subject: Reactive polymer cross-linking
Date: Thu, 2 Jan 2020 20:59:34 +0000

Hi all,

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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