Hello,
I am a synthetic polymer chemist. I would like to explore the simulation counterpart of my experimental work. Can anyone suggest a good software able to simulate polymerization reactions, and possibly some properties of the obtained polymer?
Please, notice that I am not looking for a chemical engineering simulation software.
Thank you.
Alberto Mariani
Dear Alberto Mariani as you know, the polymerization reaction is a very broad meaning. So first you have to decide which type of polymerization you want to simulate.
I can advise ReaxFF tools.
Please, see for more info here https://www.scm.com/applications/polymers/
https://www.youtube.com/watch?v=3EamOIEo1cQ&list=PLi0cNtWupX-B5LymABv9nlG4bCCLjd1YJ
Thank you, actually I know that site but, since I am completely new to this, I am not sure to understand well what that software does. I saw something about epoxy crosslinking but I did not understand whether it works with other systems, which data are needed, and so on. Thank you. Alberto
Dear Prof. Alberto Mariani ,
For simulating polymerization at the molecular level, I would suggest considering a tool called Polymatic. To use the tool, in general, you will need to provide all the information regarding the force field (spring constants, equilibrium bond length, angles etc.), as well as the parameters related to bond formation and breakage.
Article introducing the tool:
https://link.springer.com/article/10.1007/s00214-013-1334-z
Website of the developer:
http://www2.matse.psu.edu/colinagroup/research/polymatic.shtml
Tutorials:
https://nanohub.org/resources/nusimm/supportingdocs
A video showing the simulated polymerization:
https://www.youtube.com/watch?v=zPPe89puC9c&feature=emb_logo
All the best,
Giovanni
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