Hunting for new zeolites

November 2, 2009,
Zeolites are a fine lattice, a molecular sieve that can let molecules of a certain size pass while blocking others. Credit: Rice University

In all the world, there are about 200 types of zeolite, a compound of silicon, aluminum and oxygen that gives civilization such things as laundry detergent, kitty litter and gasoline. But thanks to computations by Rice University professor Michael Deem and his colleagues, it appears there are -- or could be -- more types of zeolites than once thought.

A lot more.

A project that goes back 20 years came to fruition earlier this year when Deem, Rice's John W. Cox Professor in Biochemical and Genetic Engineering and a professor of physics and astronomy, and his team came up with a list that shows the structures of more than 2.7 million zeolite-like materials.

Of those, they found the thermodynamic characteristics of as many as 314,000 are near enough to currently known zeolites that it should be possible to manufacture these materials.

Creation of the public database is the focus of a new paper, "Computational Discovery of New Zeolite-Like Materials," posted online by the American Chemical Society's Journal of Physical Chemistry C and planned as the cover of the Dec. 24 print edition. The paper's authors include Ramdas Pophale, a postdoctoral research associate in Deem's lab; 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.

Zeolites can be viewed as "a membrane that will only let molecules of a certain size pass through," Deem said. "But they also do other things. They have an affinity for some molecules, so they're used to absorb odors, for instance, in flower shops."

In laundry detergents, zeolites trade soft ions for hard ones in the water, and the petrochemical industry uses zeolites to crack petroleum into gasoline, diesel and other products. After the accident at the Three Mile Island nuclear power plant, zeolites were used to adsorb radioactive ions.

Zeolites are a fine lattice, a molecular sieve that can let molecules of a certain size pass while blocking others. They can also adsorb molecules, attracting and gripping certain substances -- for which cats and their owners are grateful.

Natural zeolites are often the product of volcanic activity, as rocks, ash and alkaline water combine and crystallize over thousands of years. "The term zeolite comes from the combination of two Greek words that mean 'boiling' and 'stone,'" Deem said.

About a third of zeolites used for commercial purposes are mined, while the rest are synthesized into custom configurations that tend to be more pure, he said.

The fact that only 200 or so zeolites are known makes the creation of Deem's database a real breakthrough, as it gives industries new clues to optimizing their techniques. "That's one possibility, to look for related materials," he said. "In many catalytic applications, there's only one material that currently works."

It took serious computer time to figure out all the possibilities, said Deem, who has lately gained a measure of fame for his study of viruses, particularly H1N1. He began looking at zeolites two decades ago while at Exxon and published his first paper on the subject in the journal Nature. With support from the National Science Foundation (NSF) and the use of the Deem lab's Zefsa II software, researchers needed three years to complete the computations on the NSF's TeraGrid node at Purdue. "I think we were the biggest user of computer time there in 2006, and the fifth- or sixth-largest on the TeraGrid," Deem said. "At Purdue, we were making use of unused computer cycles, like the SETI@home project that searches for extraterrestrial life using people's home computers. We finished around the start of 2009."

The "big question," he said, is how to turn theoretical zeolites into real ones, a project his lab plans to pursue. "A couple of things have to happen. One is that we have to identify materials that look like they would have good properties, and then we have to find a synthesis mechanism to make those materials."

But how does one narrow the practicalities from 2.7 million possibilities? "It depends on the properties we're looking for," Deem said. "We have some ideas of what's practical, but of course we would love to work with other people."

More information:

• View the paper online at pubs.acs.org/doi/abs/10.1021/jp906984z
• The database is available at sdpd.univ-lemans.fr/cod/pcod/

Source: Rice University (news : web)

Explore further: Rice takes zeolite design Into 21st century using TeraGrid

Related Stories

Rice takes zeolite design Into 21st century using TeraGrid

December 13, 2006

A room's design helps define how people interact inside it, and it's much the same in the molecular world. The atomic layout of molecular spaces can provoke very different reactions from chemicals that meet there, in much ...

Super multi-use minerals unveiled

June 23, 2008

This material forms around a third of the average packet of washing powder and helps refine 99 per cent of the world's petrol. It is also used to clean up nuclear waste. This extremely useful material is a zeolite. In its ...

Growing catalysts

December 8, 2006

Porous materials are involved in many chemical reactions that affect our daily lives. Despite their wide use, there is little knowledge about them. Scientists from the Netherlands, United Kingdom and the ESRF have just shed ...

New zeolite is discovered

October 18, 2006

A Spanish-led team of geologists has reported discovering a porous material with a new, highly open framework structure.

Recommended for you

Walking crystals may lead to new field of crystal robotics

February 23, 2018

Researchers have demonstrated that tiny micrometer-sized crystals—just barely visible to the human eye—can "walk" inchworm-style across the slide of a microscope. Other crystals are capable of different modes of locomotion ...

Recurrences in an isolated quantum many-body system

February 23, 2018

It is one of the most astonishing results of physics—when a complex system is left alone, it will return to its initial state with almost perfect precision. Gas particles, for example, chaotically swirling around in a container, ...

Seeing nanoscale details in mammalian cells

February 23, 2018

In 2014, W. E. Moerner, the Harry S. Mosher Professor of Chemistry at Stanford University, won the Nobel Prize in chemistry for co-developing a way of imaging shapes inside cells at very high resolution, called super-resolution ...

Hauling antiprotons around in a van

February 22, 2018

A team of researchers working on the antiProton Unstable Matter Annihilation (PUMA) project near CERN's particle laboratory, according to a report in Nature, plans to capture a billion antiprotons, put them in a shipping ...

Urban heat island effects depend on a city's layout

February 22, 2018

The arrangement of a city's streets and buildings plays a crucial role in the local urban heat island effect, which causes cities to be hotter than their surroundings, researchers have found. The new finding could provide ...

0 comments

Please sign in to add a comment. Registration is free, and takes less than a minute. Read more

Click here to reset your password.
Sign in to get notified via email when new comments are made.