Some questions about chemistry...

Um, no.

We can only really predict things at the very small nano scale. And complex interactions aren't easily predictable.

I never asked if it is easily predictable, I asked if it is predictable... Nano scale would be sufficient I would think, just have enough atoms simulated that it averages out to very close to what it would be in reality.

I'm not certain if this is what you're looking for but these might be along the right lines:

http://www.mwsoftware.com/dragon/desc.html
http://www.q-lead.com/qmol

For pretty common stuff, ask Wiki, or your favorite university chemistry department. For more esoteric stuff, no. There's a lot of research that goes into stuff like that, and not all of it produces what one would expect.

To give you an idea of scale, it takes a pretty high end machine to simulate even single molecule reactions. I'm not talking your highend desktop computer, either. People get research grants to work on that stuff.

Thanks! Those links have pretty much answered my questions. I realize the computational power for doing complex reactions is very high, but I won't have a use for it until after I am done with college (probably about 5 years from now) and even then it might be a while til I can use it in the way I am thinking of...

Your not aspiring to become a super criminal, are you?

You mean you aren't?

I thought we all were.

What do you mean, "aspiring to be"? Not a week goes by that I don't have to deal with some caped wierdo messing with my latest scheme.

Plus bubbling beakers and puffs of smoke when you add chemicals together, mad scientist style, is definitely the way to go.

I could be wrong but large-scale properties like hardness and malleability (especially malleability) might be extremely difficult, maybe even impossible, to predict without an insane attention to detail. For example, the hardness and malleability of smelted steel will depend heavily on how it was smelted. And it would be difficult to turn the smelting process into a set of parameters to input into a simulation or model.

Things like melting, boiling and ionization are easier to estimate, though (I think). It also depends on the level of complexity of interactions you want to deal with, though. First, the interactions of complex molecules are exponentially more difficult to figure out than interactions of simple molecules (and last I checked we're pretty bad at computing interactions of complex molecules without excessive babysitting and fine-tuning). Also if you care about catalytic reactions, you're in a whole new situation.

I remember you bringing this up in another thread in the context of a future production system for games; I'm skeptical that we'll see powerful enough commercial computers to do fast enough chemical simulations to be practical in a game (people would want to try out lots of combinations, and they wouldn't be happy with waiting). The day we see powerful enough computers and good enough software for that is the day that materials science becomes near obsolete, except for the more esoteric things; after all if any schmuck can predict what you're looking for in a negligible time-frame, who needs full time scientists to do it?

And don't forget those meddling kids.

Initially, I would think a margin of error of around 10% would be decent enough to use for a game, and so it would not need to be the super-accurate calculation the methods you linked to seem to be; which I would assume would cut back on the computational power required by a fairly decent amount. A game application like I am thinking of for it would not need to be necessarily real-time, so it would have quite a bit of time in which to figure out the results. As far as the wait time, most games do have a wait time when you create something. It would probably work something similar to an open ended version of the Eve research system in that it would take time and ingame materials. If it is in a multiplayer game (as I am thinking of) it would be much cheaper and take almost no time at all to research an already discovered material, since it would store the results of the initial calculation in some sort of database.

When all of you hear about the island nation in the Pacific going rogue with an army of genetically enhanced/ninja/cyborg/zombie monkeys, you will know it was me.

If we hear about it, you're doing it wrong... The first step in any invasion is to cut off their communications!

“Sarah, plain and tall and a cyborg”/“it turned out her bottom half was a robot”