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Algorithm Predicts New Superhard Materials
An anonymous reader writes "Researchers in New York have developed an algorithm that can predict new superhard materials — a relatively small class of compounds of which diamond is the most famous. Beyond the pluses this represents for, say, the drilling industry, the physicists claim say their computational approach can be used to think up new materials of all sorts. 'New materials with desired properties will be routinely discovered using supercomputers,' they say, 'instead of the expensive trial-and-error method that is used today.'"
Yes, nanotubes are quite hard.
Blank until
Is avoiding the trial and error step advisable? Certainly it won't always give you a material with the desired property but how many times do those 'errors' have their own unique benefits? For example the search for a synthetic rubber gave us silly putty.
No matter what it looks like, there isn't a
... you mean colorless synthetic sapphire? I'm fairly sure we have that already.
... but I need a more sophisicated algorithm to figure it out.
Come on, people, Rearden Metal.
The requirements are:
35 USC 102/103: Not anticipated by or obvious in view of prior art
35 USC 112: Written description provided; description must enable one of ordinary skill to make and use the invention without undue experimentation; best mode of the invention must be disclosed
35 USC 101: Must be a process, machine, manufacture, or composition of matter, or improvement thereof; must have specific, substantial, and credible utility (meaning a vague assertion of usefulness, a pointless usefulness such as "use it as landfill", or an incredible usefulness such as "time travel" is not sufficient)
The two big stumbling blocks for a composition of matter that hasn't actually been produced yet are enablement and utility. But as long as they satisfy the statutory requirements, the fact that they haven't actually made any of it yet isn't a problem.
Or Sinclair molecule chain.
I wrote up a plan for something like this about 2 1/2 years ago and posted on my blog about 9 months ago when it became obvious to me that as cool of an idea as it was, it wasn't something I wanted to work on.
The basic idea is to take a computational chemistry package and run it through a genetic algorithm to search for suitable candidates that solve certain problems.
Better solar cells, dielectrics for supercaps, or materials with specific properties.
The physics quickly went over my head and I was never able to get funding or grants for this without a PhD.
I am glad to see this is starting to happen.
Project - Mc Lab / Magic Chemist, in a Box.
http://johnsokol.blogspot.com/2010/12/project-mc-lab-magic-chemist-in-box.html
http://thegreentank.blogspot.com/2010/12/project-mc-lab-magic-chemist-in-box.html
I am always doing that which I can not do, in order that I may learn how to do it. - Pablo Picasso
So, I work in this field (computational condensed matter physics). I was going to do a PhD with one of his competitors in the random-structure field but eventually chose another. Weirdly, like, earlier today before I saw this announced, Prof. Oganov added me on Facbeook. So, questions: a) Why did he add me? b) Did he know I've got vague connections to his field? Curiouser and curiouser.
You can patent a method of making the substance. And since the USPTO is so complicit, you can make the method as general as you wish. Simply add "Using a computer..." for example can be considered a patentable innovation.
In the end, a single patent can cover all methods of synthesising any substance whatsoever, by any means know or as yet unknown. And a simple second patent on the expiry of the first can ensure that the substance is controlled in perpetuity.
This is really only patents 101 stuff. Come back next week for stories with the really good stuff involving portfolios and the eastern district court of Texas.
May the Maths Be with you!
Send it into the past. Once you get farther back than about 50 K-years, it'll be gone, but reusable.
"I do not agree with what you say, but I will defend to the death your right to say it"
It will probably be patentable, and even the algorithm could be patented, but that would hardly be a useful patent. See what the creators of Graphene said about it
We considered patenting; we prepared a patent and it was nearly filed. Then I had an interaction with a big, multinational electronics company. I approached a guy at a conference and said, "We've got this patent coming up, would you be interested in sponsoring it over the years?" It's quite expensive to keep a patent alive for 20 years. The guy told me, "We are looking at graphene, and it might have a future in the long term. If after ten years we find it's really as good as it promises, we will put a hundred patent lawyers on it to write a hundred patents a day, and you will spend the rest of your life, and the gross domestic product of your little island, suing us." That's a direct quote.
http://www.techdirt.com/articles/20101008/09595411336/why-this-year-s-physics-nobel-winner-never-patented-graphene.shtml
It could probably figure it out eventually. I don't know if it could beat us though. But I imagine we would tell it everything we knew about superconductors vs temperature for various molecules, then it would learn what's important to make the superconducting temperature go up, then learn how to make the superconducting temperature go up, then figure out what molecules could exist, then run simulations to see what would happen in the real world. Alot of computing.
Er... not exactly. Adding "using a computer" may sometimes help to make a patent eligible under 35 USC 101, but it generally won't help you with prior art unless the underlying technique is novel or non-obvious.
A patent can cover a substance itself, and you would have to license that patent during its term if you wanted to use your own novel and subsequently patented technique for synthesizing that substance. In such situations, you might cross-license both patents to each other, so that you can both use the technique to manufacture the substance, especially if your synthesis technique was much more cost-effective than theirs.
And I'm honestly not sure where you're going with the "second patent on the expiry of the first to get control in perpetuity", since you can't get two patents for the same thing. You could get a patent for a new technique of synthesizing a substance when you had a prior patent on the substance itself, but if someone else comes up with their own technique, you only have the original patent to protect you.
On a side note, EDTX's lock on patent troll lawsuits may be winding down. One provision in the new patent bill is that you can't join multiple defendants solely because the defendants happened to allegedly infringe the same patent (i.e., through separate unrelated actions). That, combined with other recent case law on venue shopping, will make it a lot easier for defendants to get a change of venue out of EDTX, especially when it's shown that the plaintiff's presence there is superficial.
The basic idea is to take a computational chemistry package and run it through a genetic algorithm to search for suitable candidates that solve certain problems.
Here, try mine.
Chembench is a web-based computational chemistry tool, runs genetic algorithm based models (among others).
The physics were over my head, too, but that wasn't a problem. We used commercial descriptor calculation tools for a while. Now the open-source chemical descriptors provided in CDK are getting good enough to replace those.
Actually, superconductivity has not been properly modeled in quantum mechanics. There are theories about it, but proper models are Not There Yet (TM).
So, they can do hardness and such, but not superconductivity. But this is pioneering work so...
From TFA,
The suggestion that a high-pressure form of TiO2 is the hardest oxide was made by Swedish researchers in a highly-cited paper published in 2001 in Nature. However, calculations show that all possible forms of TiO2 are much softer than common corundum, Al2O3, and therefore the experimental data from 2001 has to be reconsidered. The latest experiments done at Yale University and the University of Tokyo point in the same direction.
I'm not certain who wrote this, but experimental data always trumps calculation. If calculation does not match experiment, it is calculation that is wrong. Only experimental data, as in the last sentence, can counter experimental data... Who writes these things?