Keywords: Chemical Compounds, Molecular Structure, Material Properties, Inorganic Compounds, Basic Physics, Genome Project.
Thanks to a new online toolkit developed at MIT and the Lawrence Berkeley National Laboratory, any researcher who needs to find a material with specific properties — whether it's to build a better mousetrap or a better battery — will now be able to do so far more easily than ever before.
Using a website called the Materials Project, it's now possible to explore an ever-growing database of more than 18,000 chemical compounds. The site's tools can quickly predict how two compounds will react with one another, what that composite's molecular structure will be, and how stable it would be at different temperatures and pressures.
The project is a direct outgrowth of MIT's Materials Genome Project, initiated in 2006 by Gerbrand Ceder, the Richard P. Simmons (1953) Professor of Materials Science and Engineering. The idea, he says, is that the site "would become the Google of material properties," making available data previously scattered in many different places, most of them not even searchable.
For example, it used to require months of work — consulting tables of data, performing calculations and carrying out precise lab tests — to create a single phase diagram showing when compounds incorporating several different elements would be solid, liquid or gas. Now, such a diagram can be generated in a matter of minutes.
The new tool could revolutionize product development in fields from energy to electronics to biochemistry, its developers say, much as search engines have transformed the ability to search for arcane bits of knowledge. U.S. Secretary of Energy Steven Chu said in a press release announcing the Materials Project's launch that it could "drive discoveries that not only help power clean energy, but are also used in common consumer products." This accelerated process, Chu added, could "potentially create new domestic industries."
The Materials Project is much more than a database of known information. The tool computes many materials' properties in real-time, upon request, using the vast supercomputing capacity of the Lawrence Berkeley Lab. Most of the properties of most materials are still not known, but in many cases these can be derived from known formulas and principles.
Already, more than 500 researchers from universities, research labs and companies have used the new system to seek new materials for lithium-ion batteries, photovoltaic cells and new lightweight alloys for use in cars, trucks and airplanes. The Materials Project is available for use by anyone, although users must register (free of charge) in order to spend more than a few minutes, or to use the most advanced features.
There are about 100,000 known inorganic compounds. Using the computational tools incorporated into this project, it is now within reach to calculate properties over the whole known universe of compounds. This achievement makes possible, for the first time, the development of an exhaustive database of material properties derived from the fundamental equations of basic physics.
The tools could also make a big difference in education. When professors set up experiments to help students learn specific principles, it used to be that we had to pick easy examples with known outcomes. Now, it's possible to set much more challenging exercises.
ARC Advisory Group