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Authors
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2015/2
Method of computer modelling in studying of the action mechanism of diesel fuel additives
Technical sciences

Authors: Anna S NEDAYBORSHCH. graduated from Perm State Technical University in 2010. Postgraduate student of the fourth year extramural post-graduate JSC «VNII NP». Rese-archer. Specialist in the field of development, research and testing of diesel, marine and boiler fuels with additives. Author of 9 scientific publications. E-mail: NedayborshchAS@vniinp.ru
Valentina A. LYUBIMENKO graduated from Lomonosov Moscow State University, Chemistry department in 1974. Candidate of Chemical Sciencies, assistant professor of the Department of of Physical and Colloid Chemistry of Gubkin Russian State University of Oil and Gas. Specialist in the field of physical and colloid chemistry, quantum chemical calcu-lation methods of intermolecular interactions and properties of substances. She is author of more than 80 scientific publications. E-mail: ljubimenko@mail.ru
Tamara N. MITUSOVA graduated from Gubkin Moscow Institute of Petrochemical and Gas Industry in 1968. Doctor of technical Sciences, Professor. Head of Department at JSC «VNII NP». Specialist in the field of development, research and testing of diesel, marine and boiler fuels with additives. The author of over 100 scientific publications. E-mail: MitusovaTN@vniinp.ru

Abstract: The experiments show the negative impact of ignition promoter based on 2-ethylhexyl nitrate on antiwear effectiveness and positive influence of depressant and dispersant additives for diesel fuels on lubricating ability and on the effectiveness of anti-wear additives. The mechanism of these phenomena was explained by means of computer modeling of intermolecular complexes of additives with the metal surface of the engine parts and quantum chemical calculations of the thermodynamic characteristics of the complexes and their constituent individual compounds

Index UDK: УДК 665.733:541.49

Keywords: diesel fuel, ignition promoter, depressant-dispersant additives, lubricity, anti-wear properties, antagonism mechanism, computer modeling, quantum-chemical calculations

Bibliography:
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2. Kalinina M.V. Uluchshenie smazyvajushhih svojstv dizel’nyh topliv, dissertacija na soiskanie uchenoj stepeni kand.teh.nauk. M., 2001.
3. Mitusova T.N. Sovremennoe sostojanie proizvodstva prisadok k dizel’nym toplivam. Trebo-vanija k kachestvu//Mir nefteproduktov, 2009, no. 9-10, p. 10-14.
4. Mitusova T.N., Polina E.V., Kalinina M.V. Sovremennye dizel’nye topliva i prisadki k nim — M.: Izdatel’stvo «Tehnika», 2002, p. 64.
5. MOPAC2009, James J. P. Stewart, Stewart Computational Chemistry, Version 9.03CS web: HTTP://OpenMOPAC.net
6. Grishina I.N., Lyubimenko V.A., Kolesnikov I.M., Vinokurov V.A. Vyjavlenie mehanizma dejstvija depressorno-dispergirujushhih prisadok k dizel’nym toplivam. Aktual’nye problemy razvitija neftegazovogo kompleksa Rossii. IX Vserossijskaja nauchno-tehnicheskaja konferencija. 30 janvarja — 1 fevralja 2012 g. Tezisy dokl. Ch. 1. M.: Izdatel’skij centr RGU nefti i gaza im. I.M. Gubkina, p. 241.
7. Grishina I.N., Lyubimenko V.A., Kolesnikov I.M., Bashkatova S.T., Kolesnikov S.I. Opti-mizacija uslovij proizvodstva kompozicionnoj prisadki. HTTM, 2013, no. 5, p. 15-18.
8. Lyubimenko V.A. Komp’juternoe modelirovanie struktury i svojstv mezhmolekuljarnyh kom-pleksov v dizel’nyh toplivah v prisutstvii depressorno-dispergirujushhih prisadok//Trudy RGU nefti i gaza im. I.M. Gubkina, 2014, no. 2, p. 43-51.