How to chain/compose multiple ChemicalReaction?

Question

v13 added some interesting-sounding chemical species functions like ChemicalReaction. But they don't seem to have any operations.

For example the most common operation would be adding / composing reactions and cancelling intermediates, like:

ChemicalReaction["methane + water -> CO + 3 dihydrogen"]
ChemicalReaction["CO + water -> carbon dioxide + dihydrogen"]
% + %%

But this produces nothing. ApplyReaction doesn't accept a ChemicalReaction either. So do you add/compose reactions?

There isn't anything built in but you should be able to write a function to do what you are looking for. Can you describe what you would expect back from adding the two reactions? — Jason B., Oct 03 '22 at 17:32
r1=ChemicalReaction["methane + water -> CO + 3 dihydrogen"]; r2=ChemicalReaction["CO + water -> carbon dioxide + dihydrogen"]; addReactions[r1_,r2_]:=ChemicalReaction[Merge[{r1["ReactantCounts"],r2["ReactantCounts"]},Total]->Merge[{r1["ProductCounts"],r2["ProductCounts"]},Total]]; addReactions[r1,r2] However, there seems to be no "ReactionSimplify" yet which would cancel the reactants and products, and ReactionBalance doesn't do it either. — Domen, Oct 03 '22 at 17:51

score 5 · Answer 1 · answered Oct 03 '22 at 18:12

CirclePlus[r1_ChemicalReaction, r2_ChemicalReaction] := 
  Module[{r1b, r2b, reactants, products, reactantsMerged, total},
   r1b = ReactionBalance[r1];
   r2b = ReactionBalance[r2];

   reactants = Merge[{r1b["ReactantCounts"], r2b["ReactantCounts"]}, Total];
   products = Merge[{r1b["ProductCounts"], r2b["ProductCounts"]}, Total];
   total = Merge[{reactants, -products}, Total];

   reactants = KeyTake[reactants, Keys@Select[total, Positive]];
   products = KeyTake[products, Keys@Select[total, Negative]];

   ChemicalReaction[reactants -> products]
  ];

r1 = ChemicalReaction["methane + water -> CO + 3 dihydrogen"];
r2 = ChemicalReaction["CO + water -> carbon dioxide + dihydrogen"];

r1 ⊕ r2

score 2 · Answer 2 · answered Oct 03 '22 at 18:08

This is an added type of Interpreter. The name is ChemicalReaction. The is a concept of knowledge base use. There is the built-in ReactionBalance for the more advanced users with a reactions balance included.

The "one arrow" is the stereotype of the built-in. There is no adding as long as You do it by hand and type it in. Or enter a textual-based program that is doing this for You with the added.

This might be a question of similar intent: modeling chemical reactions can mathematica tell the end result of a reaction. So definitely Your given idea fails.

You are allowed to enter either a list or an association for what is right and what is left of the to-the-arrow. That is all and conforms with standards and norms. There is no standard for the reaction room or time. This has only the concept of equilibrium or quasi-equilibrium behind as background chemistry. Left are called reagents or reactants, right are products. These can be found in good encyclopedia-like: Chemical_reaction.

For chaining make a graphics output and image and composed it with built-in primitives like $Arrow$.

Kind of good insight into the theory beneath is Knowledge-based_systems. So let Yourself be inspired by my reference and enhance them or follow my first principle advise, add-up Yourself. Have fun.

How to chain/compose multiple ChemicalReaction?

2 Answers2