Kintech Lab - Intagrated Tools for Inventive Solutions
Chemical Workbench 4.0

Selected publications of Kintech Lab and our customers

Kintech Lab software

  1. G.V.Belov, M.A.Deminsky, V.S.Iorish, B.V. Potapkin. The information system on physico-chemical properties of software package “Chemical Workbench”. Proc. Of the XXX CALPHAD Conference, UK, p.34, 2001.
  2. G.V.Belov , M.A.Deminsky, V.S.Iorish , Potapkin B.V. The Information System on Physico-Chemical Properties of Software Package “Chemical Workbench”, CALPHAD, 2003 conference.
  3. G.V.Belov , M.A.Deminsky, V.S.Iorish , Potapkin B.V. The Information System on Physico-Chemical Properties of Software Package “Chemical Workbench”, // Handout of XI international conference on computational mechanics and modern applied software packages, Moscow-Istra, 2-6 July 2001, p. 75-76. (in Russian).
  4. M. Deminsky, V. Chorkov, G. Belov, I. Cheshigin, A. Knizhnik, E. Shulakova, M. Shulakov, I.Iskandarova, V. Alexandrov, A. Petrusev, I. Kirillov, M. Strelkova, S. Umanski, B. Potapkin. Chemical Workbench––integrated environment for materials science. Computational Materials Science, vol. 28, Issue 2, October 2003, pp. 169–178.
  5. G.V.Belov, M.A.Deminsky, P.R.Levashov, Potapkin B.V. Expertize of creation informational-inquiry system of Software Package “Chemical Workbench”// Proc. of the XIV International conference on computational mechanics and modern applied software packages, Alushta, Crimea, 25-31 May 2005 – Moscow: Vuzovskaya kniga, 2005 – p. 81-82. (in Russian).
  6. G.V. Belov, Thermodynamic reactors in Software Package “Chemical Workbench”//Handout of the XV International conference on chemical thermodynamics in Russia, V. 1, Moscow, 27 June – 2 July 2005, p. 60 (in Russian).
  7. M.A.Deminsky, A.Amosov, V.L.Alexandrov, G.V.Belov, V.Chorkov, I.M.Iskandarova, I.A.Kirillov, A.A.Knizhnik, A.A.Korkin, S.A.Losev, A.S.Petrusev, B.V.Potapkin, D.V.Shirabajkin, M.A.Shulakov, E.V.Shulakova, A.L.Sergievska, M.Stoker, S.Ya.Umanskii. Integrated Software Systems for New Process and Materials Design. Proc. of 2003 Annual Meeting Conference, San Francisco, California, USA, 16 – 21 November, 2003.
  8. B.V.Potapkin, D.V.Shirabajkin. Khimera presentation. US-Russian Workshop on Software Development (SWN2003), Arizona State University, Tempe, AZ, USA, 13-15 November, 2003.
  9. Adamson S.O., Belov G.V., Deminsky M.A., et al. Software package for thermodynamic data supply //12th International IUPAC Conference on High Temperature Materials Chemistry, Vienna, Austria, September 17-22, 2006.- P20.
  10. K. P. Novoselov, D. B. Shirabaikin, S. Ya. Umanskii, A. S. Vladimirov, A. K. Minushev, A. A. Korkin, Chimera: A Software Tool for Reaction Rate Calculations and Kinetics and Thermodynamics Analysis, Journal of Computational Chemistry Vol. 23, No. 14, 1375-1389.

Films in microelectronics

  1. A.A. Knizhnik, A.A. Bagaturyants, I.V. Belov, B.V. Potapkin, A.A. Korkin. An integrated kinetic Monte Carlo molecular dynamics approach for film growth modeling and simulation: ZrO2 deposition on Si(100) surface. Computational Materials Science, vol.24, Issues 1-2, May 2002, pp. 128-132.
  2. M. Deminsky, A.Knizhnik, I.Belov, S.Umanskii, E.Rykova, A. Bagatur’yants, B.V. Potapkin and A.A.Korkin. Mechanism and Kinetics of Zirconium and Hafnium Oxides Thin Film Growth in ALD Reactor. Proc. of the conference “Nano and Giga Challenges in Microelectronics Research and Opportunities in Russia”, 2002, р. 102.
  3. A.A.Knizhnik, M.A. Deminskii, I.V. Belov, S.Ya. Umanskii, E.A. Rykova, A.A. Bagatur’yants, B.V. Potapkin, M. Stoker, and A.A. Korkin. Mechanism and Kinetics of Thin Zirconium and Hafnium Oxide Film Growth in an ALD Reactor, Surface Science, vol. 549, Issues 1, 10 January 2004, pp. 67-86.
  4. M.Bogdanova, S.Belousov, I.Valuev, A.Zakirov, M.Okun, D.Shirabaykin, V.Chorkov, P.Tokar, A. Knizhnik, B.Potapkin, A.Bagaturyants, K.Komarova, M.N.Strikhanov, A.A.Tishchenko, V.R.Nikitenko, V.M.Sukharev, N.A.Sannikova, I.V.Morozov. Simulation Platform for Multiscale and Multiphysics Modeling of OLEDs, Procedia Computer Science V.29, pp. 740–753 (2014)
    2014-Bogdanova-Simulation_Platform_for_Multiscale_and_Multiphysics_Modelingof_OLEDs.pdf

Combustion

  1. Strelkova, M.I., Umanskiy, S.Y., Liventsov, V.V., Kirillov, I.A., Potapkin, B.V.,Varatharajan, B., Dean, A.Tentner, A. Elaboration of high-temperature full and skeletal detailed mechanism of Jet-A ignition. Proceedings of the 5 International Colloquium on Pulsed and continuous detonation. Moscow, Russian Federation, 2006.
  2. M.I. Strelkova, I.A. Kirillov, B.V. Potapkin, S.Ya.Umanskiy, A.A. Bagatur'yants,A.Safonov, L.Sukhanov, S.M.Frolov, A.A.Borisov, K.Y.Troshin, M.A. Deminsky,A. Dean, B. Varathrajan, A.M. Tentner. First principles based multilevel construction and experimental verification of the mechanism of aviation kerosene surrogate combustion. Proceedings of the 19 Internat. Symp. on Gas Kinetics. Orleans, France, 2006.
  3. M.I.Strelkova , I.A.Kirillov, B.V.Potapkin, S.Ya.Umanskiy, A.A. Bagatur'yants, A.Safonov, V.V.Liventsov, M.A. Deminsky, A.Dean, B.Varatharajan, A. Tentner. Quantitative Estimation of the Static and Dynamic Parameters of Jet A-Air Detonation from the First Principles Calculations. Proceedings of the 8th Asia-Pacific International Symposium on Combustion and Energy Utilization. Sochi, Russian Federation, 2006.
  4. M.I. Strelkova, I.A. Zaev, M.V. Okun, I.A.A. Kirillov, B.V. Potapkin, V.E. Tangirala, A.J.Dean, A.M. Tentner, Validation of the Short Kinetic Mechanism for Jet A-Air Detonative Combustion: One Dimensional Benchmarking, Proceedings of the 43d AIAA/ASME/SAE/ASEE Joint Propulsion Conference & Exhibit, Cincinnati, OH, USA, 2007.
  5. M.I.Strelkova, A.A.Safonov, L.P.Sukhanov, A.Zizin, S.Ya.Umanskiy, M.A.Deminsky, A.A.Bagatur'yants, I.A.Kirillov, B.V.Potapkin, A.Dean, B.Varatharajan, A.Tentner. Detailed and Reduced Mechanisms of Jet A Combustion at Low and High Temperatures. Proceedings of 21th International Colloquium on the Dynamic of Explosions and Reactive Systems, Poitiers, France, 2007.
  6. M.I. Strelkova, A.A. Safonov, L.P. Sukhanov, S.Ya.Umanskiy, M.A. Deminsky, I.A. Kirillov, B.V. Potapkin, A.J. Dean, B.Varatharajan, A.M. Tentner. Detailed and Reduced Mechanisms of Jet A Combustion at High Temperatures. Combustion Science and Technology, 180:10, 1788-1802.
  7. M.I. Strelkova , V.V. Liventsov, I.A. Kirillov, B.V. Potapkin, S.Ya. Umanskiy, A.A.Bagatur'yants, A.A.Safonov, A. Dean, B.Varatharajan, A.Tentner. Quantitative Estimation of the Static and Dynamic Parameters of Jet A-Air Combustion and Detonation from the First Principles Calculations. Proceedings of 43rd AIAA/ASME/43rd AIAA/ASME/SAE/ASEE Joint Propulsion Conference, AIAA Paper 2007-5640. Cincinnati, OH, 2007.
  8. M. I. Strelkova, I. A. Kirillov, B. V. Potapkin, A. A. Safonov, L. P. Sukhanov, S. Ya. Umanskiy, M.A.Deminsky, A. J. Dean, B. Varatharajan, A. M. Tentner, Detailed and Reduced Mechanisms of Jet A Combustion at High Temperatures. Combust. Sci. and Tech., 180: 1788–1802, 2008.
  9. M.I.Strelkova, A.A.Safonov, L.P.Sukhanov, S.Ya.Umanskiy, I.A.Kirillov, B.V.Potapkin, H.J.Pasman, A.Dean, A. M. Tentner, First principles based elaboration of the low temperature skeletal mechanism of n-butane oxidation. Proceedings of 7th ISHPMIE – St. Petersburg, Russia, July 7–11, 2008.
  10. Alexander Gutsol (2009), "Warm discharges for fuel conversion" , in Handbook on Combustion, V. 5: New Technologies (ed. A. Agarwal), Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim.
  11. Lee, H.M. "Innovative Plasma Gasifier for Conversion of Biomass into Syngas," 2008 Taiwan-Japan Bilateral Workshop on the Applications of Plasma to Green Environmental Technology, Tokyo and Oita, Japan, March 4-9, 2008.
  12. IV Kochetov, AP Napartovich, Y. Petrushevich, AN Starostin, MD Taran, the quantum corrections to the reaction rate constant for the duration of thermal ignition of hydrogen-air mixtures, VII International Symposium on Theoretical and Applied Plasma Chemistry, Proceedings, Ivanovo State University of Chemistry and Technology, Ivanovo, cc.109-112, 2014.

    И.В. Кочетов, А.П. Напартович, Ю.В. Петрушевич, А.Н. Старостин, М.Д. Таран, Влияние квантовых поправок к константам скоростей реакций на время теплового воспламенения водородно-воздушных смесей, VII Международный симпозиум по теоретической и прикладной плазмохимии, Сборник трудов, Ивановский государственный химико-технологический университет, Иваново, cc.109-112, 2014.
    1-Kochetov.doc (in Russian)
  13. IV Kochetov, AP Napartovich, Y. Petrushevich, AN Starostin, MD Taran, timing thermal ignition of hydrogen-air mixtures with the quantum corrections, High Temperature, 2014 (accepted for publication).

    И.В. Кочетов, А.П. Напартович, Ю.В. Петрушевич, А.Н. Старостин, М.Д. Таран, Расчеты времени теплового воспламенения водородно-воздушных смесей с учетом квантовых поправок, Теплофизика высоких температур, 2014 (принято к печати).
    Kochetov_TVT_08_09_2014.doc (in Russian)
  14. M. Köhler, T. Kathrotia, P. Oßwald, M. L. Fischer-Tammer, K. Moshammer, U. Riedel, 1-, 2- and 3-pentanol combustion in laminar hydrogen flames - a comparative experimental and modeling study, Combustion and Flame, Volume 162, Issue 9 (2015), 3197-3209. The original publication is available at http://dx.doi.org/10.1016/j.combustflame.2015.05.007
  15. I. V. Kochetov, A. P. Napartovich, Yu. V. Petrushevich, A. N. Starostin, M. D. Taran, Calculations of thermal ignition time of hydrogen–air mixtures taking into account quantum corrections, High Temperature, July 2016, Volume 54, Issue 4, pp 536–540.
    link to paper
    И. В. Кочетов, А. П. Напартович, Ю. В. Петрушевич, А. Н. Старостин, М. Д. Таран, Расчеты времени теплового воспламенения водородно-воздушных смесей с учетом квантовых поправок. ТВТ, 2016, том 54, выпуск 4, страницы 563–568 (Mi tvt1407)
    ссылка на статью (in Russian)
  16. Fikri Sen, Bo Shu, Tina Kasper, Jürgen Herzler, Oliver Welz, Mustapha Fikri, Burak Atakan, Christof Schulz. Shock-tube and plug-flow reactor study of the oxidation of fuel-rich CH4/O2 mixtures enhanced with additives. Combustion and Flame 169 (2016) 307–320
  17. Bo Shu, Jurgen Herzler, Sebastian Peukert, Mustapha Fikri, Christof Schulz. A Shock Tube and Modeling Study about Anisole Pyrolysis Using Time-Resolved CO Absorption Measurements. DOI 10.1002/kin.21105 Published online in Wiley Online Library (wileyonlinelibrary.com).
  18. see also №№ 17-21 (N.P. Vagin et al) in Plasma section

Plasma

  1. M Deminsky, S Adamson, I Chernysheva, N Dyatko, A Eletzkii, I Kochetov, A Napartovich, E Rykova, L Sukhanov, S Umanskii, A Zaitsevskii, D J Smith, T J Sommerer, J Costas, B Potapkin Comparative nonempirical analysis of emission properties of the Ar–MeI n glow discharge (Me = Ga, Zn, Sn, In, Bi, Tl), Journal of Physics D Applied Physics, 05/2015; 48(20). DOI: 10.1088/0022-3727/48/20/205202
  2. S. Adamson, V. Astapenko, I. Chernysheva, V. Chorkov, M. Deminsky, G. Demchenko, A. Demura, A.Demyanov, N. Dyatko, A. Eletzkii, A. Knizhnik, I. Kochetov, A. Napartovich, E. Rykova, L. Sukhanov, S. Umanskii, A. Vetchinkin, A. Zaitsevskii and B. Potapkin, Multiscale multiphysics nonempirical approach to calculation of light emission properties of chemically active nonequilibrium plasma: application to Ar-GaI3 system. J.Phys.D, 40(2007) 3857-3881.
  3. Astapenko V., Bagatur'yants A., Chernishova I., Deminsky M., Eletskii A., Kirillov I., Knizhnik A., Potapkin B., Rykova E., Umanskii S., Zaitsevskii A., Strelkova M., Sukhanov L., Safonov A., Cotzas G.M., Dean A., Michael J.D., Midha V., Smith D.J., Sommerer T.J., Varatharajan B., Adrian Tentner A. First-principles-based development of kinetic mechanisms in chemically active light-emitting nonthermal plasmas and gases. AIP Conf. Proc., 901, 204-214 (2007).
  4. M. Deminsky, A. Eletskii, I. Kirillov, A. Knizhnik, V. Khorkov, M. Okun, E. Rykova, S. Umanskii, A.Zaitsevskii, M. Strelkova, L. Sukhanov, A. Safonov, B. Potapkin, First-Principles-Based Multiscale Approach to the Development of Kinetic Mechanisms in Reactive, Light-Emitting Non-thermal Plasmas and Gases.The 2008 Gordon Research Conference (GRC) on Plasma Processing Science, 12-23 July 2008 at the Mount Holyoke College, South Hadley, MA.
  5. S.I. Gritsinin, P.A. Gushchin, A.M. Davydov, E.V. Ivanov, I.A. Kossyi, M.A. Misakyan. High-pressure microwave discharge as a plasmachemical converter of hydrocarbons. // 19th International Symposium on Plasma Chemistry Bochum, Germany, July 26th - 31st, 2009.
  6. S.I.Gritsinin, P.A.Guschin, A.M.Davydov, E.V.Ivanov, I.A.Kossyi, M.A.Misakyan. High-Pressure Microwave Discharge as Plasmachemical Converter of Carbohydrates // 7th International Workshop on "Microwave Discharges: Fundamentals and Applications", Hamamatsu, Japan, September 23-27, 2009.
  7. Chen, H.L.; Lee, H.M.; Chen, S.H.; Chang, M.B. Influence of Temperature on the Oxidation of NO to NO2 via Nonthermal Plasma with Hydrocarbons Addition, The 18th International Symposium on Plasma Chemistry (ISPC-18), Kyoto, Japan, (Aug. 26-31, 2007).
  8. Lee, H.M.; Yan, J.M.; Yang, M.S.; Chen, Y.C.; Huang, M.H.; Chen, S.H.; Chen, H.L.; Wu, Y.W.; Chang, M.B.; Diesel NOx Emission Control with Microdischarge Plasmas, The 4th International Workshop on Microplasmas (IWM-4), Tainan, Taiwan, Oct. 28-31, 2007.
  9. Lee H.M.; Chen H.L.; Chang M.B.; Wu Y.W.; Chen Y.C.; Numerical simulation of nonthermal plasmas for dieseil NOx treatment, 2007 Conference on the Air Pollution Control Technology, Kaohsiung, Taiwan, Nov. 23-24 2007. (in Chinese)
  10. Chang M.B.; Chen H.L.; Wu Y.W.; Lee H.M.; Chen S.H.; Investigation on the Reaction Mechanisms and Characteristics of Plasma Catalysis, Institute of Nuclear Energy Research, Paper #: INER-A1540R, Longtan, Taiwan, 2007. (in Chinese)
  11. S.I.Gritsinin, P.A.Guschin, A.M.Davydov, E.V.Ivanov, I.A.Kossyi, M.A.Misakyan. Atmospheric Pressure Microwave Discharge as Plasmachemical Converter of Carbohydrates // International scientific and technical conference „Energy effectiveness 2009”, Krakow, Poland, 21-23 September 2009. (in Russian).
  12. W. Hartmann, T. Hammer, T. Kishimoto, M. Römheld, A. Safitri, Ozone Generation in a wire-plate pulsed corona plasma reactor, 32nd IEEE International Conference on Plasma Science, 18th – 23rd June 2005, Monterey, CA.
  13. Maxim A. Deminsky, Igor V. Kochetov, Anatoly P. Napartovich and Sergey B. Leonov, Modeling of Plasma Assisted Combustion in Premixed Supersonic Gas Flow, International Journal of Hypersonics Volume 1, Number 4, December 2010
  14. M.Deminsky, I.Chernysheva, S. Umanskii, M.Strelkova, A. Baranov, I.Kochetov, A.Napartovich, T.Sommerer, B.Potapkin, Plasma assisted low temperature combustion of methane-air mixture (in press) Appendixes to this paper, and the example in the Chemical Workbench 4.0 format are here:
    Plasmo-chemical_Mechanism_of_methane_combustion_-_part_I.doc
    Plasmo-chemical_Mechanism_of_methane_combustion_-_part_II.doc
    Kintech_CH4-Air_plasma-chemistry.zip
  15. A. N. Trushkin and I. V. Kochetov. Simulation of Toluene Decomposition in a Pulse-Periodic Discharge Operating in a Mixture of Molecular Nitrogen and Oxygen. Plasma Physics Reports, 2012, Vol. 38, No. 5, pp. 407–431.
    Trushkin_C7H8_N2_O2_FPL_2012en.pdf
    А. Н. Трушкин, И. В. Кочетов, “Моделирование процессов разрушения толуола в импульсно-периодическом разряде в смеси молекулярных газов азота и кислорода”, Физика плазмы, т. 38, № 5, 447–472, 2012.
    Trushkin_C7H8_N2_O2_FPL_2012.pdf (in Russian)
  16. A. N. Trushkin, M. E. Grushin, I. V. Kochetov, N. I. Trushkin, and Yu. S. Akishev. Decomposition of Toluene in a Steady-State Atmospheric-Pressure Glow Discharge. Plasma Physics Reports, 2013, Vol. 39, No. 2, pp. 167–182.
    Trushkin_C7H8_H2O_FP_2013en.pdf
    А. Н. Трушкин, М. Е. Грушин, И. В. Кочетов, Н. И. Трушкин, Ю. С. Акишев, “О разрушении толуола в стационарном тлеющем разряде атмосферного давления”, Физика плазмы, т.39, № 2, 193–209, 2013.
    Trushkil_C7H8_H2O_FP_2013.pdf (in Russian)
  17. NP Vagin, IV Kochetov, AP Napartovich, NN Yuryshev, Investigation of ignition of hydrogen-oxygen mixtures using chemical singlet oxygen generator, VII International Symposium on Theoretical and Applied Plasma Chemistry, Proceedings, Ivanovo State University of Chemistry and Technology, Ivanovo, 2014, cc. 105-108.

    Н.П. Вагин, И.В. Кочетов, А.П. Напартович, Н.Н. Юрышев, Исследование воспламенения водородно-кислородных смесей с использованием химического генератора синглетного кислорода, VII Международный симпозиум по теоретической и прикладной плазмохимии, Сборник трудов, Ивановский государственный химико-технологический университет, Иваново, 2014, cc. 105-108.
    1-Vagin.doc (in Russian)
  18. NP Vagin, IV Kochetov, AP Napartovich, NN Yuryshev Influence of singlet oxygen produced in a chemical generator of the ignition of hydrogen-oxygen mixtures (TVT, sent in 2014).

    Н.П. Вагин, И.В. Кочетов, А.П. Напартович, Н.Н. Юрышев, Влияние синглетного кислорода, получаемого в химическом генераторе, на воспламенение водородно-кислородных смесей, ТВТ, послано в 2014.
    Vagin_TVT_12_09_2014.doc (in Russian)
  19. N P Vagin, I V Kochetov, A P Napartovich and N N Yuryshev, Inflence of chemically produced singlet delta oxygen molecules on thermal ignition of O2 –H2 mixtures, J. Phys. D: Appl. Phys. 49 (2016) 055505 (6pp)
    link to paper
  20. N. P. Vagin, I. V. Kochetov, A. P. Napartovich, N. N. Yuryshev, Acceleration of methane–oxygen mixture ignition by adding singlet oxygen produced in a chemical generator, Bulletin of the Lebedev Physics Institute, July 2016, Volume 43, Issue 7, pp 211–216
    link to paper
  21. Н. П. Вагин, И. В. Кочетов, А. П. Напартович, Н. Н. Юрышев , УСКОРЕНИЕ ВОСПЛАМЕНЕНИЯ МЕТАНОКИСЛОРОДНЫХ СМЕСЕЙ ПРИ ДОБАВЛЕНИИ СИНГЛЕТНОГО КИСЛОРОДА, ПРОИЗВЕДЕННОГО В ХИМИЧЕСКОМ ГЕНЕРАТОРЕ, Краткие сообщения по физике ФИАН, номер 7, 2016 г., стр. 3-13
    ссылка на статью

Photochemistry

  1. М. В. Богомолов, М. Г. Брюков, А. И. Васильев, Л. М. Василяк, Е. М. Касаткин, С. В. Костюченко, Н. Н. Кудрявцев, Д. А. Левченко, Д. А. Собур, С. А. Стрельцов Фотоокисление примесей сероводорода и формальдегида во влажном воздухе ультрафиолетовым излучением, Успехи прикладной физики, 2019, том 7, № 2, стр. 165-176, УДК 535.34

Practical training on chemical physics

Moscow Institute of Physics and Technology (MIPT) has practical training session on chemical physics which includes the following computer-based tasks elaborated on the basis of Chemical Workbench:

  1. Chemical equilibrium of thermal dissociation and fusion reactions in molecular gases.
  2. Kinetics of chain branched reaction of oxygen and hydrogen.
For more details see MIPT practicum (in Russian).