Extrarius Posted January 30, 2014 Share Posted January 30, 2014 Is there any computational chemistry software out there that works well for reactions used in pyrotechnics? In the book "Chemistry of Pyrotechnics", it has a brief note on the decomposition of KClO3, stating that intermediate products of KClO4 and possibly even ClO2- are potentially involved along the way to form the final products of KCl and O2. I'm curious about the intermediate products of full protechnic reactions, and how they might be manipulated to change the behavior of common mixtures (such as how different catalysts change the reaction). I've looked around a bit and found some programs claiming to be designed for "thermochemistry", but they're obviously designed for use in large institutes by professional chemists (judging by price points above $1000 and my inability to figure out what the software can actually do). Link to comment Share on other sites More sharing options...
Mumbles Posted January 31, 2014 Share Posted January 31, 2014 A lot of the intermediate determining is done experimentally, not computationally. You can calculate all the intermediates you want, but all it will really tell you is relative energies, not actual pathway. This is especially true for the complex reactions that happen in pyrotechnics. There is a program out there for rocketry called GUIPEP that some people use. It's more to calculate energy of composition, temperature, and the final products. If you still want a powerful chemistry program that isn't expensive, you might want to look into a program called ORCA. It's free as far as I know. Link to comment Share on other sites More sharing options...
MWJ Posted February 5, 2014 Share Posted February 5, 2014 Thanks Mumbles, I just downloaded it at: http://www.softpedia.com/dyn-postdownload.php?p=79861&t=4&i=1, hope this is what you were talking about. Link to comment Share on other sites More sharing options...
Mumbles Posted February 5, 2014 Share Posted February 5, 2014 I really don't know. This is actually what I was talking about. It's sort of unclear if anyone can download it, or if it's for active academic researchers only. http://www.cec.mpg.de/forum/portal.php Link to comment Share on other sites More sharing options...
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