Dear all

My major is based on the experimental. I rare often go to get help from software.

I am looking for the software to simulate the possibility of chemical reaction between POLYMERS. The reaction was not reported yet in any paper. I tried to find somehow similar reaction between two polymers with similar functional groups. But, not successful. I tried to use MD simulation, but interaction parameters are completely unknown. Again, I tried to use the interaction parameters between two similar MOLECULES (and not polymers).

I am wondering if there any software to simulate the reaction properties including the possibility of the formation of the chemical bond, decomposition of the bond, equilibrium constant, the heat of reaction, is it equilibrium one or not, how the Temperature, pH, ionic strength, time …. Affect the reaction.

I don’t mind if the results come with some error since my synthesized polymer and my reaction not reported at all, although basically, it is very simple for the reaction between two functional groups. It is the reaction of –COOH with an amine (but both of them are a polymer).

It would be nice if I can design my polymers only with the 3-4 monomer (oligomer) and then try to see the results.

I don’t mind, I pay for software. The high cost is also OK. But, I am a Chemical Engineer, and my knowledge about chemistry is poor. I can get professional chemistry help.

Best regards

Rajabzadeh k. Saeid, Associate Professor

E-mail: [email protected]; Personal E-Mail: [email protected] Web:

https://scholar.google.com/citations?user=r3z6D68AAAAJ&hl=en

https://www.researchgate.net/profile/Saeid_Rajabzadeh

https://www.scopus.com/authid/detail.uri?authorId=24467099200

http://www.researcherid.com/rid/K-5083-2017

orcid.org/0000-0003-2883-4587

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