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Invited researcher Alexander Moiseevich Mebel
Contract number
14.Y26.31.0020
Time span of the project
2017-2021

As of 15.02.2021

30
Number of staff members
40
scientific publications
6
Objects of intellectual property
General information

Name of the project: Developing physically substantiated models of combustion

Strategy for Scientific and Technological Development Priority Level: e


Goals and objectives

Research directions: Physics and chemistry of combustion, quantum chemistry, energy and rational use of natural resources

Project objective:

Developing physically substantiated models of combustion based on obtaining new spectroscopy and kinetic data on chemical process of combustion and characteristics of flames


The practical value of the study

  • based on the results of experiments and theoretical calculations, a new mechanism for the growth of PAHs, “hydrogen abstraction - vinyl acetylene addition” (HAVA), was proposed;

  • kinetic model has been created for soot formation and oxidation during combustion including constants of over 100 most important reactions many of which have been found in research using state of the art methods of quantum chemistry and statistical physics of high level and precision. The results of research are necessary for developing advanced technologies for combustion of hydrocarbon fuels with low soot particles emission;

  • for the first time in the reaction products of phenyl radical with vinyl acetylene, a PAH molecule - naphthalene - was experimentally discovered under combustion conditions using a high-temperature microreactor. The reaction products were determined by vacuum ultraviolet photoionization mass spectrometry.;

  • one of the starting reactions was found that triggers the formation of nanoparticles, soot and carbon dust in combustion chambers of engines and in molecular clouds of galaxies;

  • based on the data obtained in the course of laboratory experiments and theoretical studies, a unified mechanism for the synthesis of acenes, helycenes and phenacenes in the gas phase at low temperatures is proposed and substantiated;

  • convincing evidence is presented of the formation of the very first building block of PAHs - benzene - through the dimerization of two resonantly stabilized propargyl (C3H3) radicals;

  • using laser induced fluorescence we have obtained temperature correlations of constants of deactivation of speeds of electron-excited oxygen molecule (1.63 eV) by components of fuel-air mixture (nitrogen, carbon dioxide, water, oxygen, methane, ethylene, and nitrogen oxides) in the range of temperatures Т=300–800 K.

Implemented results of research:

  • «Metallist-Samara» JSC: as a part of co-funding the mega-grant we have transferred documentation including designs of combustion device with plasma initiation

  • «Metallist-Samara» JSC: Development of an algorithm and calculation of the working process of fuel combustion in the combustion chamber TRENT60 DLE.

  • «Kuznetshov» JSC: using non-budgetary funding we have suggested and produced a new burner providing decrease of fuel consumption by burning starved fuel-air mixtures

  • «United Engine Corporation» JSC: creation of a scientific and technical groundwork for the calculation and experimental justification of the choice of a surrogate for aviation kerosene of the TS-1 brand for modeling the working process in the combustion chambers of gas turbine engines

Education and career development:

  • Our Laboratory has organized international internships for postgraduates and young researchers at Lund University (Sweden), University of Hawaii System (USA), Emory University (USA).

  • Since 2017, the laboratory annually holds the Summer International Scientific School "Modern Methods of Quantum Chemistry in Applications" (Samara, 2017-2020).

  • «Kinetics of elementary process in gases» textbook has been released

  • More than 10 new educational programs have been created in the direction of scientific research (Physics and Chemistry of Combustion and Explosion, Kinetics of Elementary Processes, Methods of Quantum Physical Chemistry, etc.).

Organizational and structural changes:

  • We have developed a course track for the Faculty of Physics of the Samara State University – «Chemical physics, physics and chemistry of atomic and molecular processes».

  • A new program for the preparation of masters at the Faculty of Physics of Samara University - "Chemical Physics, Solid State Physics and Semiconductor Nanoelectronics" has been created.

Other results:

  • We have conducted R&D works within the mega-grant co-funding program with topics: «Developing advanced technologies to increase efficiency of fuel combustion for gas turbine engine and power generating devices», «Developing and validating methods foe modeling ecological characteristics of combustion chamber of gas turbine engines based on detailed chemical kinetics of kerosene surrogate oxidation (year 2016 stage)», «Enhancing work processes of combustion for gas turbine locomotive to improve its economical efficiency».
  • We have conducted the 10th International Scientific and Technological Conference «Problems of combustion, heat exchange and ecology of heat engine» (Samara, 2017).

Collaborations:

  • University of Hawaii System (USA): join research and developing an experimental rig
  • Emory University (USA), Florida International University (USA)., Lund University (Sweden): joint research and scientific exchanges

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Zhao L., Kaiser, R. I., Xu, B., Ablikim, U., Ahmed, M., Evseev, M. M., Bashkirov E. K., Azyazov V.N., Mebel, A. M.
A unified mechanism on the formation of acenes, helicenes, and phenacenes in the gas phase. Angewandte Chemie International Edition (2020), 59(10), 4051-4058.
Zagidullin M.V., Khvatov N.A., Medvedkov I.A., Tolstov G.I., Mebel A.M., Heaven M.C., Azyazov V.N.
O2(b1Σg+) Quenching by O2, CO2, H2O, and N2 at Temperatures of 300–800 K. The Journal of Physical Chemistry A (2017), 121(39), 7343–7348
Savchenkova, A. S., Semenikhin, A. S., Chechet, I. V., Matveev, S. G., Mebel, A. M., & Konnov, A. A.
Revisiting diacetyl and acetic acid flames: The role of the ketene + OH reaction. Combustion and Flame (2020), 218, 28-41.
Zhao L., Kaiser R.I., Xu B., Ablikim U., Ahmed M., Zagidullin M.V., Azyazov V.N., Howlader A.H., Wnuk S.F., Mebel A. M.
VUV Photoionization Study of the Formation of the Simplest Polycyclic Aromatic Hydrocarbon: Naphthalene (C10H8). The Journal of Physical Chemistry Letters 9(10): 2620-2626 (2018).
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