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Contract number
Time span of the project

As of 01.11.2022

Number of staff members
scientific publications
Objects of intellectual property
General information

Name of the project: Developing physically substantiated models of combustion

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

Scientific results:

  1. On the basis of the results of experiments and theoretical computations, we have proposed a new mechanism of growing polycyclic aromatic hydrocarbons (PAH), «hydrogen abstraction – vinylacetylene addition» (HAVA).
  2. We have developed a kinetic model of the formation and oxidation of soot under conditions of combustion, which includes more than 100 most important reactions, many of which were found in research employing cutting-edge methods of quantum chemistry and high-level and high-precision statistical physics. The results of this research are necessary for the development of prospective technologies of combustion of hydrocarbon fuels with low emission of soot particles.
  3. For the first time the products of a reaction of phenyl radicals with vinylacetylene we have experimentally detected a PAH molecule – naphthalene – under conditions of combustion with the use of a high-temperature microreactor. The products of the reaction were determined by vacuum-ultraviolet photoionization mass spectrometry.  Our researchers have found one of the starting reactions that launches the process of the formation of nanoparticles, soot and carbon dust in the combustion chambers of engines and in molecular clouds of galaxies.
  4. Relying on data collected in laboratory experiments, we proposed and justified a unified mechanism for the synthesis of acenes, helicenes and phenacenes in the gas phase and phenacenes in the gas phase at low temperatures.
  5. We have provided a convincing proof of the formation of the very first building block of a PAH – benzene – by the dimerization of two resonance-stabilized propargyl (C3H3) radicals.
  6. Using laser-induced fluorescence (LIF), we have obtained temperature dependencies of the constants of deactivation rate of an electronically-excited oxygen molecule (1.63 eV) by components of fuel-air mixtures (nitrogen, carbon dioxide, water, oxygen, methane, ethylene and nitrogen oxides) in the temperature range from 300 K on 800 K.
  7. We have created a unique world-class scientific facility – a molecular-beam mass spectrometer with single-photon ionization by vacuum UV radiation; Our researchers have uncovered the mechanisms of the growth and oxidation of polycyclic aromatic hydrocarbons (PAH), as precursors of soot particles under conditions of combustion and space on the basis of high-level quantum-chemical computation methods, as well as determined the kinetic constants of the processes occurring under extreme conditions (combustion, interstellar space) with the use of the developed theory of the transition state.

Implemented results of research:

  • JSC «Metallist–Samara»: as part of the co-funding of the mega-grant, we have transferred the design documentation for the combustion device with plasma initiation.
  • JSC «Metallist-Samara»: development of an algorithm and performing computations of the operation the process of burning of fuel in the TRENT60 DLE combustion chamber.
  • PJSC «Kuznetsov»: using extrabudgetary funding, we proposed and produced a new burner that ensures the reduction of fuel consumption by burning specially prepared depleted air-fuel mixtures.
  • JSC «United Engine Corporation»: creation of the scientific and technological groundwork for a computational and experimental substantiation of the choice of a surrogate of TS-1 jet kerosene for the modeling of the operation process in the combustion chambers of gas turbine engines. 
Education and career development:

  • We have organized international internships for postgraduates and young researches at Lund University (Sweden), Florida International University (USA), University of Hawaiʻi (USA), Emory University (USA),.
  • Since 2017, the Laboratory stages the annual summer international school    «Modern methods of quantum chemistry in application» (Samara, 2017 — 2020).
  • We developed the textbook «Kinetics of elementary processes in gases».
  • More then 10 education programs in our research domain have been compiled («Physics and chemistry of combustion and explosion», «Kinetics of elementary processes», «Methods of quantum physics chemistry» and others).      

Organizational and structural changes:

The Laboratory has created a new specializations at the Faculty of Physics of Samara University – «Chemical physics, physics and chemistry of atomic molecular processes». 

Other results:

  • To attract co-funding to the mega-grant we have conducted R&D on the following topics: «Development of prospective technologies of increasing the efficiency of combustion of fuels for gas turbine engines and power units», «Development and validation of methods of modeling of the ecological characteristics of combustion chambers of gas turbine engines on the basis of detailed chemical kinetics of oxidation of kerosene surrogates  (year 2016 stage)», «Modernization of the operation process of the combustion chamber of the engine of a gas turbine locomotive to increase its cost efficiency».
  • We conducted the 10th International scientific and technical conference «Processes of combustion, heat transfer and ecology of heat engines» (Samara, 2017).

  • We conducted the first International conference «Physics and chemistry of combustion» (Samara, 2018). 
  • University of Hawaiʻi(USA): joint research and design of an experimental  device.
  • Emory University (USA), Florida International University (USA), Lund University (Sweden): joint research and academic exchange

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porfiriev d.p., azyazov v.n., & mebel a.m.
Mechanism and kinetics of the oxidation of 1, 3-butadien-1-yl (n-C4H5): a theoretical study. PCCP, 2021, Vol. 23, # 15, p. 9198-9210.
kaiser r.i., zhao l., lu w., ahmed m., zagidullin m.v., azyazov v.n., mebel a.m.
Formation of Benzene and Naphthalene through Cyclopentadienyl-Mediated Radical–Radical Reactions. J. Phys. Chem. Lett., 2021, Vol. 13, # 1, p. 208-213.
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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