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Russian model predicted the structure of fifty of the valuable minerals

Prior to that, around the world by trial and error, they managed to create only a few per year.

Russian scientists built a mathematical model that can predict exactly how you can get a new artificial minerals — zeolites. They are distinguished by the unique ability of “precisely” to pass only certain substances, cutting off all the rest. Therefore, they are widely used in everyday life and in industry as filters, and in the petrochemical industry and as accelerators of reactions. Relevant article published in the journal Chemistry of Materials.

Zeolites are minerals that are composed of tetrahedra with the General formula SiOTwo/Four and AlOTwo/Four. Among the components of such a “tetrahedral” structure, there is very little space — just enough to allow small molecules or ions, but not enough to miss something more. Therefore, they are also often called “molecular sieve”. Zeolites can absorb and re-release water and other substances, but they “do not take” a number of molecules of pollutants. From the XVIII century, scientists discovered about 40 natural zeolites and found a use for them, for example in the form of household and industrial filters for water purification.

However, each zeolite has a slightly different filter properties, so the researchers are interested in the artificial creation of new species, not found in nature — today, there are already more than 200. The materials and methods to create them have always chosen virtually at random. Because of this, even with the efforts of laboratories in different countries can create no more than 5-7 per year.

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The authors of the new work built a model that predicts the composition and structure of a new, not yet established zeolites. Previously, researchers have proposed a new mathematical method for representing structures of porous substances, and have developed a computer algorithm that can simulate the Assembly of a skeleton of zeolite on the principle of LEGO — substituting those or other “cubes” (in the form of tetrahedrons) in the spatial structure and evaluating how sustainable such a “design”.

The new result was the use of this formulation to predict the possibility and conditions for the synthesis of zeolites. The researchers analyzed more than 300 thousand so-called hypothetical zeolites: their structure was previously considered theoretically possible, but they were never received in the laboratory because it was not clear how to do it.

The vast majority of such zeolites, according to the model, is not viable: they are not quick and easy to assemble suitable “cubes”, and therefore their synthesis or on the verge of a possible (why complex and expensive) or impossible, at least using currently known methods. But the new computer algorithm selected 49 of the most promising for the synthesis of zeolites and indicated what components to include in the composition of the reaction, to obtain them. In the model proposed by scientists, for the first time takes into account not only the energy stability of the material, but also the ease of Assembly of its crystal structure of the “building units.” As such components there may be different compounds of silicon, aluminum, phosphorus and other elements.

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The new theoretical development can lead to significant acceleration and cost reduction of the synthesis of new porous materials. Researchers have already started working with fellow experimenters who will try to create an artificial zeolite on the basis of a new theoretical prediction. Also in the plans of scientists to create a computer program that will output all possible ways to build new zeolites of the specified construction units. This will allow to expand a list of hypothetical zeolites and subsequently find among them a new “practical”.

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