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Chemistry and engineering professors at Rice University have developed a zeolite database through computational analysis.
Zeolites are basically a molecular sieve that allow molecules of a certain size to pass through and
retain molecules larger than that size. Zeolites are used in the petroleum industry, the chemical industry, as water purifiers, in kitty litter, and a host of other products and applications.
The database lists 2.7 million zeolite-like materials compared with the 314,000 potentially useful zeolites. There are only 200 zeolites in practical use at present. Most zeolites are composed of silicon, aluminum, and oxygen.
The development of the zeolite database was published in as "Computational Discovery of New Zeolite-Like Materials" and posted on-line by the American Chemical Society's Journal of Physical Chemistry and planned as the cover of the December 24 print edition. The paper's authors include Ramdas Pophale, a postdoctoral research associate at Rice University, Phillip Cheeseman, senior scientific applications analyst at Purdue's Rosen Center for Advanced Computing; and David Earl, an assistant professor of chemistry at the University of Pittsburgh. Rice University professor Michael Deem and Rice's John W. Cox professor in Biochemical and Genetic Engineering and a professor of physics and astronomy, and his were instrumental in creating this tool.
The computation took three years and was one of the largest computer time users in history.
The paper is at this site.
http://pubs.acs.org/doi/abs/10.1021/jp906984z.
The database is available at this site.
http://sdpd.univ-lemans.fr/cod/pcod/
http://www.rice.edu
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