Computer code that handles the periodic table of elements

AI Thread Summary
The discussion centers on the limitations of NASA's Chemical Equilibrium Code (CEA) in predicting chemical reaction products, specifically its inability to handle certain elements like boron, lithium, nitrogen, and carbon. The term "handle" refers to the code's capacity to account for various compounds based on the periodic table. The original poster seeks an alternative code that can predict products for all elements and various types of chemical reactions beyond combustion, such as synthesis and decomposition. It is noted that while NASA's program is tailored for rocket fuel combustion reactions, other codes may exist for different reaction types, though a comprehensive solution for all reactions and elements is unlikely due to the complexity of chemical behavior. The conversation highlights the challenges in developing accurate predictive models for chemical reactions, especially involving complex compounds and conditions.
Adrian Tudini
Messages
25
Reaction score
1
TL;DR Summary
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.
 
Chemistry news on Phys.org
What exactly does "handle" mean?
 
'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.
 
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.
 
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?
 
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.
 
I want to test a humidity sensor with one or more saturated salt solutions. The table salt that I have on hand contains one of two anticaking agents, calcium silicate or sodium aluminosilicate. Will the presence of either of these additives (or iodine for that matter) significantly affect the equilibrium humidity? I searched and all the how-to-do-it guides did not address this question. One research paper I found reported that at 1.5% w/w calcium silicate increased the deliquescent point by...
I was introduced to the Octet Rule recently and make me wonder, why does 8 valence electrons or a full p orbital always make an element inert? What is so special with a full p orbital? Like take Calcium for an example, its outer orbital is filled but its only the s orbital thats filled so its still reactive not so much as the Alkaline metals but still pretty reactive. Can someone explain it to me? Thanks!!
I'm trying to find a cheap DIY method to etch holes of various shapes through 0.3mm Aluminium sheet using 5-10% Sodium Hydroxide. The idea is to apply a resist to the Aluminium then selectively ablate it off using a diode laser cutter and then dissolve away the Aluminium using Sodium Hydroxide. By cheap I mean resists costing say £20 in small quantities. The Internet has suggested various resists to try including... Enamel paint (only survived seconds in the NaOH!) Acrylic paint (only...
Back
Top