Computer code that handles the periodic table of elements

[Adrian Tudini]

TL;DR

Computer code that handles all elements of the periodic table

Hi guys

When I ran the Chemical Equilibrium Code from NASA (grc.nasa.gov) to predict the products of a chemical reaction and their concentrations, it says it does not handle certain elements in the database from the periodic table.

Is there a computer code that predicts the products of a chemical reaction that handles all the elements in the periodic table?

Thanks.

 

[Vanadium 50]

What exactly does "handle" mean?

 

[Adrian Tudini]

'handles' means the code has different compounds based on the periodic table. As an example, I just found out that the CEA code from NASA does not have boron lithium nitrogen and carbon in the database of the CEA code.

Thanks.

 

[Borek]

Sorry, but the way the question is worded makes it impossible to give any meaningful answer. It is even difficult to explain why, too many things wrong at once.

 

[Vanadium 50]

If you won't tell us what the code is intended to do, how can we tell if a piece of code does it or not?

 

[fbs7]

This is what I could figure out from the OP question:

NASA likes rockets, and rockets use combustion of fuels and oxidizers; therefore NASA prepared this program that predicts energies of the results of combustion of rocket fuels that undergo a "combustion" chemical reaction. The reason why it is limited to some elements in the periodic table is that only some elements undergo a "combustion" chemical reaction, and these are the ones that NASA cares about to calculate energies for rocket fuel; for example

C2H4O2 + 2 O2 --> 2 CO2 + 2 H2O ... ie combustion of methyl formate

Now, besides "combustion", there are other typical and well understood (I guess, crkcrkcrkcrk) chemical reactions, like synthesis, decomposition, single replacement, double replacement, etc... For example, this is a single replacement reaction with a metal (iron replaces copper in copper chloride, becoming iron chloride):

Fe + CuCl2 --> FeCl2 + Cu ... ie single replacement of copper with iron

Therefore I understand that the OP's question is that, given that NASA prepared a program to predict and calculate chemical reactions of the first type, if there's another program around that predicts other kinds of reactions with other elements in the periodic table (maybe predicting outcomes instead of energies).

I doubt there will be one that handles all possible kinds of chemical reactions with any element in the table, as I suppose complex compounds may behave in very complex ways. But some cases can be simulated; I worked in one such special-case simulation as a research project in college, many years ago - the goal was to predict ionization and recombination rates of some 6 (I don't recall exactly) common gases in the high atmosphere at high temperature and pressure (that was for estimation of temperature during satellite re-entry). It was a lot, and I mean a lot of quantum mechanic equations, like 200 pages of formulas in Fortran and took 2 years of work. The program ran for a week, and I suspect it gave imprecise results, but was worth publication anyway, to my quiet disbelief.

But, maybe there are some common set of rules that apply common reaction types to simple compounds, and maybe that set of rules have been codified in a program of some kind. At least that's what I can infer - I'm no chemist, btw.