Which Chemical Calculations Do You Want Automated? Poll

AI Thread Summary
The discussion centers around the development of new chemical calculators, with a focus on automating tedious calculations in chemistry. Participants express interest in automating calculations related to chemical kinetics, particularly for complex reactions involving multiple reactants and higher-order kinetics. There is a recognition that these calculations often result in complicated differential equations that require advanced software like Mathematica to solve. The conversation also touches on the challenges of kinetic calculations, such as those involved in chaotic reactions, and the importance of understanding intermediate states from spectrophotometric data. Additionally, a free Chemical Kinetics Simulator is mentioned, although there were issues with the provided link, which was later corrected. Overall, the thread highlights the need for tools that simplify complex chemical calculations and the desire for community input on what features would be most beneficial.
Borek
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Some of you are aware of the fact I have already prepared two chemical calculators (see signature). I am planning to extend the line of programs and I have several ideas about what could the next calculator do. However, before starting work I decided to do a quick poll:

What type of calculations would you like to have automated?

Which calculations are the most tedious?

Which calculations are eating most of your time, regardless of the fact that you know how to do them?

Chemical calculators at
 
Chemistry news on Phys.org
Solving kinetics equations for second and higher order reactions with more than one reactant.

Often end up with a mess of differential equations that need mathematica (or something similar) to solve.
 
I hope numerical results will be enough? :wink:

I was thinking mostly about static equilibrium so far, perhaps because that's the area I feel comfortable with. But kinetic can be interesting too.

That can be challenging - things like Belousow-Zabothynski (I am not sure about spelling of the names) reaction are driven by kinetics of numerous reactions taking part; result is chaotic and extremely difficult to calculate. Something like wheather :smile:

Chemical calculators at
 
Some time ago, I was looking intosome reactions between ferredoxin and Fe-S clusters. The kinetics tells you a lot about the nature of the intermediate state, but is non-trivial to work out from spectrophotometric data.
 
Gokul43201 said:
Solving kinetics equations for second and higher order reactions with more than one reactant.

Often end up with a mess of differential equations that need mathematica (or something similar) to solve.

I posted this in the sicky for chem. web sites:

Chemical Kinetics Simulator (and it's free):

https://www.almaden.ibm.com/st/comp...cience/ck/msim/

Note it is based on a stochastic approach not deterministic.
 
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