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Chemical calculator poll

Borek
in Chemistry

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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?

 

Best,

Borek

--

Chemical calculators at www.chembuddy.com

pH calculation

concentration calculator

I would like to be able to plug in a chemical formula eg h2o and get various bits of info on it like molarity and such

How about typing up the merk index for us?

how bout one where u put in reactants, and if necessary the calculator will balance it and show the products.

arg- it would be cool tho. if the whole forum helped it may be possible. :)

You have to know how to use it. I believe theres instructions.

lol, I don't think it's worth a few thousand dollars :D

how bout one where u put in reactants, and if necessary the calculator will balance it and show the products.

Computing the products, given a set of reactants, is impossible with the current state of art of computers and the current precision at which the conditions can be modelled. The results frequently depend on the conditions as well. These computations require massive quantum mechanics computations over thousands or even millions of atoms in order to simulate a somewhat realistic macroscopic system.

 

Balancing equations is another thing and is not that difficult. I've written a program in C, which does that for you, by computing an integer null-space of a certain matrix. The program gives all possible reactions, given a set of reactants and products. Look at

 

http://81.207.88.128/science/chem/chemeq

 

However, YOU are the one who must tell the program what are the reactants and the products. Shit in ==> shit out! The program just helps you with the tedious and error prone math.

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