Shemical symbol

[giacomodb]

I'm looking for a chemical reaction simulator. In summary I have a polymerization reaction (urethanization) and I have polycondensation between a diol and at the same time two diisocyanates: Defenilmetan-4,4'-diisocyanate and defenilmetan-2,4'-diisocyanate. the reactivity (reaction velocity) of the group nco in position 2 is slower than that of the nco in position 4, therefore after the reaction the molecular weight of the polymer will certainly be different than that obtained using only the diphenylmetan-4,4'-disocyananate as diisocyanate.

I would like to make the simulation of this reaction to see how polymer growth develops according to the amount of their isocyanates. I mean, a simulator of a chemical reaction.

Can someone tell me a program that could be usable for the purpose?

 

[sail]

I'm not an expert, but look if chemkin or gamess do your thing.

Alternatively, goggolando
http://en.wikipedia.org/wiki/category:computational_chemistry_software

 

[sail]

However, these sw tend to need a lot of iron. . .

 

[giacomodb]

However, these sw tend to need a lot of iron. . .

Thank you very much for the information!

gamess I already know him, it's not my case. is used to predict the geometry of a molecule and its electronic cloud.

Chemkin, I don't know him. I'll be informed.

 

[Ezio Olivato]

Thank you very much for the information!

gamess I already know him, it's not my case. is used to predict the geometry of a molecule and its electronic cloud.

Chemkin, I don't know him. I'll be informed.

this is a link that might be helpful to you:http://www.megalab.it/7000/guida-a-chemsketch-la-chimica-per-pc

 

[giacomodb]

this is a link that might be helpful to you:http://www.megalab.it/7000/guida-a-chemsketch-la-chimica-per-pc

Thanks a thousand but chemschetch is a graphic program (chemistry) and is also used to determine molecular geometries. It's not a reaction simulator.

 

[Ezio Olivato]

Thanks a thousand but chemschetch is a graphic program (chemistry) and is also used to determine molecular geometries. It's not a reaction simulator.

I said: "maybe...." I apologize if I wasn't efficient, but it's the first time I hear a chemical reaction simulation request in a graphics, technology and everything.
you tried to take a look at the link that had suggested sail?
Maybe there you can start a search with more profit.
Although I fear that the message of sail, concerning the consumption of 'ferro' refers to advanced calculation systems that can be carried out to the maximum by the supercomputer:4441:; But maybe I'm wrong!

 

[Fulvio Romano]

I don't think a finite element analysis of a polymerization is computationally much worse than the analysis of tensions in a wagon... Am I wrong?

 

[MBT]

Although I fear that the message of sail, concerning the consumption of 'ferro' refers to advanced calculation systems that can be carried out to the maximum by the supercomputer:4441:; But maybe I'm wrong!

I'm afraid it's an elegant way to say "they're expensive, you have to put on a lot of 1 or 2 € coins to take him home... "

 

[giacomodb]

I don't know what he meant, however, a calculation of this kind I think he doesn't use a normal computer for over five minutes. I'm looking at the list he left me.

 

[essebi]

I know that comsol multiphysics also has a chemical process simulation module, with releases or energy absorption. I don't know if that's what you're looking for. ps. ribs

 

[Fulvio Romano]

After nine months...
in nine months a child is made, thinks a chemical simulation.. .
:tongue:

 

[essebi]

After nine months...
in nine months a child is made, thinks a chemical simulation.. .
:tongue: