HEY GUYS! Is this a thing?

[shortylickens]

If not, why?

If so, what would it look like?
Does it have odor, or taste?
Is it a gas or liquid or solid?


Is there a piece of software that lets somebody make up molecules and determine their properties?

 

[dave_the_nerd]

Methane. (CH4.)

No idea about the software.

 

[Mike64]

Apart from "identifying" them, what do you mean by "determine their properties"? I don't think you'll find anything (at least that's freely, publicly available) that "theorizes" about the properties of as yet undiscovered molecules (or "impossible" ones, as we currently understand chemistry and physics) based solely on their chemical/physical structures. But while I haven't looked at any of them so far, there do seem to be a fair number of programs - mostly web-based it seems - for "drawing" molecules. (I'm actually pleasantly surprised at the number of hits I got. Last time I looked for this sort of thing - though quite a while ago - there wasn't much out there.)

 

[Red Squirrel]

That would be kinda interesting actually... I'm not that knowledgeable in chemistry, but I would imagine that the properties of molecules would be fairly predictive based on the mechanics of chemistry itself for each atom. Like some atoms are heavier than others, some want to bind with atoms more than others due to valance electrons etc.... so I imagine a program could perhaps simulate a lot of this stuff.

That is the kind of stuff they should make people do in school, making such a program would make a pretty fun chemistry project.

 

[Mike64]

That would be kinda interesting actually... I'm not that knowledgeable in chemistry, but I would imagine that the properties of molecules would be fairly predictive based on the mechanics of chemistry itself for each atom. Like some atoms are heavier than others, some want to bind with atoms more than others due to valance electrons etc.... so I imagine a program could perhaps simulate a lot of this stuff.

That is the kind of stuff they should make people do in school, making such a program would make a pretty fun chemistry project.

I'm pretty sure such things exist, at least specialized versions, but I can only assume they're very proprietary and very jealously guarded by the (e.g., chemical, biotech, pharmaceutical, etc) companies that hope/stand to profit heavily from the results of their analyses.

As for programming one as a "school project," I suppose very basic, "proof-of-concept"-type versions could be written by AI-type/symbolic programming undergrads (assuming that's what you mean by "in school") within timeframes reasonable to academic coursework, but I imagine the combination of software and chemistry/physics expertise necessary to produce a really useful - even at a basic level - program would be well beyond even teams of such students, except maybe as a long-term project under expert guidance...

 

[IronWing]

There are thermodynamics programs available that can help you figure out what known species will do under different conditions but the good ones ain't cheap. This is one I used way back when. To have had it when I was taking thermodynamics classes would have been awesome.

 

[Paperdoc]

That's Methane, as dave the nerd said. It is an odorless tasteless colorless (thus invisible) gas, and the very simplest organic molecule. It comes from all kinds of sources. It is by far the major component of Natural Gas; it burns with oxygen easily and cleanly, producing carbon dioxide and water as gaseous products. It is one cause of the "greenhouse effect" of our earth's atmosphere, thus contributing to global warming directly, as well as the indirect effect of the release of CO2 as we people burn it for energy.

Although we draw it as a planar shape with four perpendicular arms because our art tool is a flat plane, in actuality the molecule has a tetrahedral shape. A tetrahedron is a pyramid shape with four faces, each an equilateral triangle. The methane molecule has the carbon atom in the center surrounded by four hydrogen atoms located at the four corners of the tetrahedron. The straight lines of your sketch represent the covalent bonds between each hydrogen atom and the central carbon, and these four regions of space containing the moving shared electrons of the bonds are directed between the centers of each hydrogen atom and the carbon atom.

This molecule is well known and studied, so its properties in all sorts of situations are documented. But as a general query about ability to predict properties of a molecule, I cannot tell you what software does that. I have to believe many such software tools exist, however. The very basis of Chemistry (as other sciences) is the bidirectional interplay of known fact and hypotheses. Chemists collectively know a great deal about existing molecules and their properties and ability to react with other chemicals. Based on that body of knowledge they can and do predict the properties of a hypothetical new molecule. They also work the other direction: given a target set of properties, they design a new molecule and a way to produce it. In either case then next step is to measure the actual properties of the molecule, both as a means simply of testing their hypotheses and to determine in a practical sense whether the created molecule is useful for the original purposes. That is the basis of all chemistry, both purely research-oriented and practical product-development-oriented. Give the central roles of knowledge and hypotheses, I have to conclude such efforts are already well assisted by many software tools.

My own graduate school education in Physical Chemistry was long enough ago that such software tools did not exist then. My career work as an Industrial Chemist rarely required study of design and properties of hypothetical chemicals. Hence I have no direct knowledge of that field.

 

[dave_the_nerd]

I wonder if the Folding@Home software includes any code that models molecules...? It's not FOSS though, afaik.

 

[Mike64]

It is by far the major component of Natural Gas

"Natural gas" in more than just one sense, too, since - as the Internet so often informs us - it's a major component of cow farts as well.

 

[Mike64]

I have to conclude such efforts are already well assisted by many software tools.

It's apparently really been quite a while since I poked around the web looking for information about this sort of thing. It turns out there's even a whole molecular modelling software "category" on Wikipedia [these days]...

 

[Sho'Nuff]

...
Is there a piece of software that lets somebody make up molecules and determine their properties?

As others have said, CH4 is methane.

As for software - it has been around for a LONG time. I remember running p-chem simulations back in 1995 on one of my alma mater's silicon graphics PCs. I could add elements at will, click a button, and the system would try to determine the most stereochemically stable version of whatever it was I had input. It could also calculate things like bond lengths, bond vibration, etc.

The first version of chemdraw was also available back then, and now its become a pretty sophisticated software suite.

http://www.cambridgesoft.com/software/overview.aspx