Date: 7 days ago   Category: Studies

Opening of the Russian chemists many times will accelerate search of new "wonderful substances" - RIA Novosti, 11/7/2018


Electron as particle and wave
MOSCOW, 7 Nov – RIA Novosti. Chemists from MIPT, Skoltech and the Samara technical university have many times accelerated work of the revolutionary algorithm USPEX helping to discover superconductors and fancy compounds of uranium and rare metals. His new version has been presented in the Computer Physics Communications.© AP Photo/Mike Groll magazine Chemists from Russia have opened "impossible" compound of gold "At these calculations you start with such point which, most likely, includes area with an optimal solution. It turns out that it is possible to receive it at once or to find something close lying, and then the evolutionary USPEX mechanism will lead you to the purpose" — Pavel Bushlanov from the Skolkovo institute of technology whose words are transferred by the press service of higher education institution tells. Chemical properties, structure and many other characteristics of all of molecules, difficult and important for the person, are defined by how their atoms as their electron shells are arranged interact with each other and as various external factors, such as temperature and pressure, influence all these things. In spite of the fact that rather simple physical laws, including the principles of quantum mechanics operate "work" of all these elements of molecules, it is extremely difficult to predict their properties or behavior. It is connected with the fact that the complexity of calculations sharply grows with addition of each new electron because of what properties even of simple crystals and molecules can't almost be counted even by means of the most powerful supercomputers. The famous Russian chemist Artem Oganov has considerably simplified this problem in 2004, having created the evolutionary algorithm USPEX allowing to calculate quickly and precisely properties of crystals of different substances at the most different temperatures and pressure "using only their chemical formula and names of elements". © Artem Oganov Extraterrestrial minerals: as the Russian chemists reveal secrets of a planetz the next years Oganov and also four thousand other scientists, used this algorithm for opening of a huge set of practically useful and just interesting substances, including unusual superconductors on the basis of uranium, the real compounds of helium, extraordinary strong material from tungsten, "ideal explosive" from atoms of nitrogen and chrome and also many other materials. The secret of success of USPEX is that he doesn't touch all possible combinations of atoms and a configuration of their electron shells, and generates several casual structures, formally coincident on structure with the studied crystal or a molecule. Then he tries to find the stablest of them, using a peculiar virtual analog of evolutionary processes, "crossing" similar combinations of Fotolia/George Dolgikh atoms.© Chemists from Russia have thought up unique superfirm materialpodobny approach as Bushlanov notes, allows to accelerate very sharply a miscalculation of properties of these materials, however it can be accelerated considerably if to increase quality of the very first accidentally created structures. If they initially have more interesting properties, their process эволю

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