Comprehensive coverage

A database for millions of forms of zeolites

Some people collect stamps or coins, but Rice University scientists collect 2.6 million structures of zeolites

zeolites. Photo: Rice University
Zeolites. Photo: Rice University

Some people collect stamps or coins, but scientists at Rice University collect 2.6 million structures of zeolites.
zeolites (Wikipedia) - including a number of natural minerals - are substances that function as molecular sieves (filters) thanks to their spatial arrangement, similar to pierced cheese, of nozzles capable of sorting, filtering, capturing and chemically reacting almost any substance, starting with medicines and oil and ending with nuclear waste. Zeolites are especially useful as catalysts - substances that speed up chemical reactions. There are about fifty natural zeolites, and three times as many synthetic zeolites. The new database was published in the scientific journal Physical Chemistry Chemical Physics.

"For many catalytic applications only a single material is found," noted one of the researchers. "Expanding the variety of zeolite structures will be useful in improving the efficiency of existing applications, as well as for the study of innovative functions inherent in them and will be able to answer basic scientific questions."

Zeolites are useful due to the special arrangement of the atoms found in the inner parts of their pores. Based on these defined arrangements, the zeolites are able to cause chemicals to react in unique ways, and even the most subtle differences in the arrangement may change the accelerated reaction. The new database was prepared to examine the many physically possible zeolite structures, and the researchers say that already several researchers are using the information to identify zeolites that could be useful in diverse applications. "Computational methods have a stimulating role in the synthesis of new zeolite materials," notes the researcher. "This is the motivation of the researchers; This is the challenge that brings us back again and again to the field of zeolites."

In 2007 the team of researchers used both supercomputers and the redundant computing time of more than 4300 desktop computers to calculate each of the possible atomic arrangements for the zeolites. They created a database of more than 3.4 million atomic structures of porous silicate minerals.

In the current study, the scientists developed tools that could be used to test and compare the physical properties of each of the structures. Using these tools, the researchers removed from the foundation double structures and those that have low energy and that are expected to be unstable or that it will not be possible to prepare them.

For the remaining 2.6 million structures, the researchers performed calculations to find the defined physical and chemical properties—including X-ray diffraction patterns and dielectric constants—properties that could help guide researchers interested in making or finding new types of zeolites for a specific application.

The news about the study

2 תגובות

  1. very interesting. The science of the future, as I have already said several times, will be based on Excel sheets no less than on the wet work in the laboratory. Already today there are almost 2 million partial bacterial sequences in the sequence bank, there are about a thousand animals whose entire genomes are known, there are thousands of materials from the field of metabolomics and here is another example on the order of millions. It is a process of "Googling" (from the word Google, copyright) where one thing has thousands of results and you have to distill the most appropriate one. 99.999% of garbage and all the rest gold and diamonds.

Leave a Reply

Email will not be published. Required fields are marked *

This site uses Akismat to prevent spam messages. Click here to learn how your response data is processed.