4 ms·

A simulator like this would require a lot of simplifications: a table of template chemical reactions and thermochemical mixing rules which are bound to be wrong

A simulator like this would require a lot of simplifications: a table of template chemical reactions and thermochemical mixing rules which are bound to be wrong in edge cases. It doesn't take many reagents before you hit a combinatorial wall where the combination has never been tried in practice, and while it could be estimated with quantum mechanics in theory, that gets expensive.

dylan604 4y ago
This is what popped into my head as well. In situations where you have multiple phases so that Phase A is required to reach a certain temp before adding Phase B, but Phase A must reach a specific temp then cool back down within a range before adding Phase B. Once Phase A and Phase B are combined, do you stir, blend, whisk, whip, etc? What happens when you need to use 0.14 grams, but add 0.15 grams? Each little variance as minor as they may seem will affect the results. Making something one time is a definite achievement. Making the same thing multiple times, or successfully scaling the formula up/down is also noteworthy as well. (assuming doing things by hand as amateur from the title implies to me) All of that to say, it would be MFing impressive if some sort of simulation could accurately demonstrate these kinds of variations in the results. Could be useful to try to recreate where something went wrong as a sort of reversing/debugging the result.
- an_aparallel 4y ago
  sorry i'm not sure whos comment to reply under - so i'll just stick it here - thanks for the explanations :) I am ignorant of maths, chem, comp science...so my question was posed purely for my own knowledge. What i described could be likened to raytracing for light...but for chemicals... If something like this is possible, would there be no use or other limitations to making a "descriptive" simulation. ie. libraries of animated reactions? Or is this what comicjk is refering to? assuming the kinds of experiments listed in this article will turn out similar results if performed with similar materials?
  - int_19h 4y ago
    It's more like, we can do raytracing, but what's really needed here is simulating actual photons scattering, complete with all the quantum effects that involves.
    - dylan604 4y ago
      That's a good response. I was trying to figure out how to reply, but didn't like anything I came up with. I would honestly have no idea on how to program a computer to simulate the individual atoms and the activity of their electrons. How to tell the computer when two atoms can bond with the sharing of an electron, how to tell it when a covalent bond can be made, etc. That's probably a lot to do with I barely understand it myself. Also, I'd assume the the sim would assume all equipment is 100% pollutant free, all ingredients are 100% pure so that there is no adulterants being introduced to the formula. Also a room of perfect humidity and temperature etc.

dylan604 4y ago

This is what popped into my head as well. In situations where you have multiple phases so that Phase A is required to reach a certain temp before adding Phase B, but Phase A must reach a specific temp then cool back down within a range before adding Phase B. Once Phase A and Phase B are combined, do you stir, blend, whisk, whip, etc? What happens when you need to use 0.14 grams, but add 0.15 grams? Each little variance as minor as they may seem will affect the results. Making something one time is a definite achievement. Making the same thing multiple times, or successfully scaling the formula up/down is also noteworthy as well. (assuming doing things by hand as amateur from the title implies to me) All of that to say, it would be MFing impressive if some sort of simulation could accurately demonstrate these kinds of variations in the results. Could be useful to try to recreate where something went wrong as a sort of reversing/debugging the result.

an_aparallel 4y ago
sorry i'm not sure whos comment to reply under - so i'll just stick it here - thanks for the explanations :) I am ignorant of maths, chem, comp science...so my question was posed purely for my own knowledge. What i described could be likened to raytracing for light...but for chemicals... If something like this is possible, would there be no use or other limitations to making a "descriptive" simulation. ie. libraries of animated reactions? Or is this what comicjk is refering to? assuming the kinds of experiments listed in this article will turn out similar results if performed with similar materials?
- int_19h 4y ago
  It's more like, we can do raytracing, but what's really needed here is simulating actual photons scattering, complete with all the quantum effects that involves.
  - dylan604 4y ago
    That's a good response. I was trying to figure out how to reply, but didn't like anything I came up with. I would honestly have no idea on how to program a computer to simulate the individual atoms and the activity of their electrons. How to tell the computer when two atoms can bond with the sharing of an electron, how to tell it when a covalent bond can be made, etc. That's probably a lot to do with I barely understand it myself. Also, I'd assume the the sim would assume all equipment is 100% pollutant free, all ingredients are 100% pure so that there is no adulterants being introduced to the formula. Also a room of perfect humidity and temperature etc.