Sciencemadness Discussion Board

Inorganic/Basic Chemistry Programming Applications

The Volatile Chemist - 28-3-2014 at 08:34

I posted this in another section, but figured it was better here, as people who aren't interested in programming or models would still benefit.

I know a pretty good deal of programming skills that I would like to implement into programming, but I don't know of any basic/inorganic chemistry programming applications. Suggestions? Only suggest if you can explain the technique or algorithm or if it's a simple application. (Or if you can point to an article explaining it). Thanks!
Nathan

aga - 30-3-2014 at 01:43

This is a difficult one really, as so much stuff already exists.

Are you looking for the basis of a programming project that has a useful result ?

What springs to mind is a kind of log book, where an experiment is designed, documented, and the results recorded, then the whole thing edited to refine the 'process' to finally arrive at a method that works best (for the individual chemist doing the thing).

Naturally it'd have to be web-based, and searchable, so anyone wishing to make substance X could find those methods and chose the one that has the outcome they desire.

Not totally certain it'd be a Good Idea, but there's a suggestion.

The Volatile Chemist - 30-3-2014 at 04:22

Quote: Originally posted by aga  
This is a difficult one really, as so much stuff already exists.

Are you looking for the basis of a programming project that has a useful result ?

What springs to mind is a kind of log book, where an experiment is designed, documented, and the results recorded, then the whole thing edited to refine the 'process' to finally arrive at a method that works best (for the individual chemist doing the thing).

Naturally it'd have to be web-based, and searchable, so anyone wishing to make substance X could find those methods and chose the one that has the outcome they desire.

Not totally certain it'd be a Good Idea, but there's a suggestion.

Thanks! It's certailnly a good idea, but not for me as I'm not too smooth with the online stuff...
I don't mean major things, but sort of minor programs, like calculators. I just don't know what needs calculated in chemistry! :)

Boron Trioxide - 30-3-2014 at 06:12

Well if you are looking to get started with a calculator there are plenty of things you could make.

Such as:
-A reaction would be plugged in and it would output the Gibbs Free energy (this is based off tables you should be able to find on the internet
-A stoichiometry calculator (either balancing equations or one where it would take the atomic weight into account and would give the equivalent stoichiometry in mass units)
- Possibly a lookup table so you could input a compound and it would suggest what useful chemicals can be made from it, or what experiments could be done with the compound

Just a few idle thoughts :)

Chemosynthesis - 30-3-2014 at 06:42

I really like Boron Trioxide's ideas, particularly a Gibb's Free Energy calculator with built in tables and an ability to input data not already saved in the program as an update.

All the scripts I can think of are more biochemically oriented, and seem too complicated for the moment.

Texium - 30-3-2014 at 07:00

I did actually manage to find a website that balances chemical equations, but it isn't all that great, because it won't tell you if the equation you put in actually makes any sense. It does balance it if it's possible. Also, it doesn't accurately predict products either. I don't know if that's even a feasible thing to attempt to program, but it would be really cool if it was able to do that.
http://www.webqc.org/balance.php

Maybe there could be a combination of the two, which calculates the Gibbs free energy and displays the balanced equation, telling the user whether or not it's viable.

Also, shouldn't this go in the computational forum?


[Edited on 3-30-2014 by zts16]

Chemosynthesis - 30-3-2014 at 07:13

;It's cross posted due to lack of traffic, I believe.

aga - 30-3-2014 at 10:17

This is sounding good.

A Useful program !

Been a long time since i wrote or saw one of those.

[Edited on 30-3-2014 by aga]

aga - 30-3-2014 at 10:21

Quote: Originally posted by Boron Trioxide  
... it would suggest what useful chemicals can be made from it, or what experiments could be done with the compound


I'd buy that for a dollar !

The Volatile Chemist - 30-3-2014 at 12:16

Thanks for the Ideas! I'll get back to you all when some of them are a reality.