Russian scientists have developed an information system nanocomposite

  • Eleonora_Koltsova
  • Eleonora_Koltsova

Eleanor Kol'tsova: "The practical application of the simulated world of highly porous honeycomb catalyst not only saves precious raw materials, but also to improve the environmental performance of the internal combustion engine"

During the project, conducted research staff, graduate and undergraduate students DI Mendeleyev University named Mendeleev, and by various experimental methods Supercomputer simulations solved a lot of problems, "sharpened" under the chemical industry, nanoindustry and hydrogen energy. Some of them told the head of the project — Head of Department of Information and Computer Technology RCTU Doctor of Technical Sciences, Professor Eleanor Kol'tsova.

Sea program tasks

"The task of modeling objects and we very much. In the field of chemical engineering, we have decided, for example, the simulation of off-gas cleaning at work internal combustion engines. We have modeled a highly porous honeycomb catalyst — A sponge in which the pores account for 97%. It contains less precious metals than conventional catalyst, and the gases are cleaned much better — says Eleanor Kol'tsova. — In other words, its practical application not only saves precious raw materials, but also to improve the environmental performance of the engine. As is known, Russia in 2013, moved only to standard "Euro-3". In our models, the content of NO, CO, exhaust chosen in accordance with the "Euro-5". "

Simulate the catalyst on conventional computers is extremely difficult. RCTU involved in various research projects, has acquired a supercomputer and formed on its basis computing cluster. "It used two techniques of parallel computing. One of them — the traditional, when the task is not on the same node, and "siphoned" to all, and you communicate the results. The second — a technology based on graphics processors (CUDA technology), Based on which we create for different tasks their software, "- explained the head of the project.

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The project "Development of software and information center in the field of chemical processes, hydrogen energy, nanotechnology" is supported by the
Federal Target Program "Research and Development" 2007-2013. Commencement — August 18, 2011, the ending — May 8, 2013. Project Budget — 6,000,000 rubles.
Research on the topic:
— IV Mitrofanov, AA Krasnov, EA Poryseva, EM Koltsov. Module for semi-automatic extraction and processing in the field of nanocomposites / / Software products and systems. 2011, № 4, p. 87-90 (impact factor author — 0,170);
— I. Karpov, E. Poryseva, Kazakov, E. Kol'tsova. Developing an ontology in the field of nanocomposite materials / / Information Resources Russia. 2012, № 2, p. 5-9 (impact factor author — 0,163);
— OS Kunin, EM Koltsov. Development of software for the simulation of germanate glasses on the basis of molecular dynamics / / Basic research. 2012, № 6 (1), p. 133-138 (impact factor author — 0.061).
— Certificate of state registration of the database number 2012620625. Ontology of nanocomposite materials / Karpov IN, Poryseva EA, Kazakov, GV, EM Kol'tsova — 26-04-2012.
Research was conducted in conjunction with University of Paderborn (Germany), Laboratory of Chemical Engineering has developed software modules extraction and distillation processes

Purification of carbon monoxide on highly porous cellular materials (HPCM). Presentation of the Department of Information Computer Technology named after DI Mendeleyev University Mendeleev

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High-performance hybrid heterogeneous computing cluster (NGVK) University consists of:
— 24 quad-core Intel Xeon X5570, 144 GB RAM, 3.6 TB HDD;
— Control node (two quad-core Intel Xeon X5570, 24 GB RAM);
— Storage Ready Storage NAS 3160, 12 TB;
— Area network (Infini Band);
— Control network (Gigabit Ethernet);
— Control node for Tesla (two quad-core Intel Xeon X5570, 12 GB RAM);
— Computational accelerator Tesla GPU S1070 (four graphics processors, 960 cores)

Project Manager — the tasks that have been solved at the intersection of nanotechnology and hydrogen energy

Creating software for calculations in the field of nanotechnology involves the development of software and algorithms for simulation of nanopowders, nanostructured films, coatings and glass, and nanocomposites.

Some research is at the intersection of nanotechnology and hydrogen energy. In 2010, under the leadership of Eleanor Kol'tsova was made pilot plant for the production of carbon nanotubes production capacity of 30 g / h by catalytic pyrolysis of methane. In this setting, the exhaust gas at a flow rate of about 100 l / h containing 80% hydrogen and 20% methane. "In the course of this project there was the problem of separating the hydrogen-methane mixture, and in this installation obtain methane and hydrogen. To solve the problem by means of mathematical modeling were calculated optimal size of the membrane — the diameter of the pores, the thickness, porosity — and structural dimensions of the membrane reactor. As a result, the output we have already received 95% of the hydrogen, which can be injected into the cylinders and used for technical purposes "- explained Head of the Department of ICT.

Force young

Active participation in the scientific project are graduate students. Andrei Kostin in parallel with the simulation and optimization of the process of obtaining nanoparticles of titanium dioxide sol-gel method, a dissertation. I graduate from Vietnam Chan Kue preparing a thesis on the modeling of mass transfer of gases in nano-pores of alumina membranes. Both works will be protected in May. Graduate student Olga Kunin at the end of last year has defended her thesis, dedicated to the development of information-modeling complex for the study of the structure and properties of germanate glasses. "Such glasses are used in miniature lasers. Determining the structure of glasses — one of the most interesting challenges for technologists "- Eleanor Kol'tsova.

Under the guidance of Professor RCTU Helena Kurkina graduate student Gleb Averchuk developed a simulation algorithm, which is 200 times faster calculations of the formation of carbon nanofilms Monte-Carlo. Now he is writing his thesis.

Elena Kurkina: "To understand what is happening, it is necessary to properly build a mathematical model of the chemical reaction and to create an efficient algorithm that describes the interaction of the elements"

To research also involved the most capable students who decide fairly complex programming tasks in a specially created class of parallel computations. The results formed the basis of the four graduation projects.

Participants of the project, supported by the Federal Target Program "Research and Development": employees of the Department of Information Computer Technology Mendeleyev University, graduate students, students

Sorted out in the wilds of the ontological

"Another group of works — the creation of information systems ontologies in the field of catalysts, and the crystallization of polymer nanocomposites. As to the latter information system, it seems that we are the first who made it — shared project manager. — We have developed a module to find information of all published articles on the subject. The data of a particular article introduces an information system with a list of properties of nanocomposites, which greatly facilitates the analysis already done by scientists. This is very interesting work, the results of which professionals can use online, engaged in post-graduate student of our department Catherine Poryseva. " On this subject it, as well as other post-graduate students of our department has prepared a master's thesis.

Catherine Poryseva: "My part of the project is to develop an information system in the field of nanocomposites"

Demand not only in academic science

Developments made on the project, and are used in RCTU, and academic institutions. "The technology of parallel computing has allowed us to optimize the characteristic parameters of the catalyst prepared on the basis of carbon nanotubes. Using these results, the research team Institute of Physical Chemistry and Electrochemistry, AN Frumkin Sciences under the guidance of MR Tarasevich and VA Bogdanov received a thermally stable catalyst for a fuel cell with platinum content is 20% less than in the commercial fuel cell "- gave an example of cooperation between the university and the academic institution Eleanor Kol'tsova.

The same research group IPCE RAS, according to the head of the project, has applied RCTU conditions found in the preparation of nanoparticles of titanium dioxide size of ~ 27 nm for the creation of a fuel cell catalyst with optimal performance.

In nanotechnology software can be used to obtain material for electronics, optics, fuel cells, as well as lasers. Formed in MUCTR. DI Mendeleev's knowledge base in the field of nanocomposites interested SRC "Kurchatov Institute"SSC FSUE"Research Center of MV Keldysh" Aviation Materials,
research institutes and universities in Germany.

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