Quantum-Chemical Study on the Elementary Reaction Acts on Modified Silica Surface

Authors

  • V. V. Kukueva Academy of Fire Safety named after Chernobyl Heroes
  • V. V. Lobanov Chuiko Institute of Surface Chemistry of National Academy of Sciences of Ukraine
  • A. G. Grebenyuk Chuiko Institute of Surface Chemistry of National Academy of Sciences of Ukraine

Abstract

The intermediates of fire suppression substances, which could be used as alternatives for forbidden by the Montreal protocol halons, have been studied by Hartree-Fock method with use of 6-31 G* basis set. In order to increase fire extinguishing effect, the inhibitor molecules have been proposed to be immobilized on silica surface. It has been shown that destruction energy of grafted inhibiting molecules is less than that for the same free molecules.

References

Montreal Protocol on Substances that Deplete the Ozone Layer, with later amendments, http://www.ciesin.org/TG/PI/POLICY/montpro.html.

Grosshandler W.L. In search of alternative fire suppressants // Sіmp. on thermal science and engineering in honor of chancellor (November 1996, Chang-Lin Tien). – P. 275–282.

Katta V.R., Takahashi F., Linteris G.T. Fire-suppression characteristics of CF3H in a cup burner // Combust. Flame. – 2006. – V. 144, N 4 – Р. 645–661.

Twarowski A. The temperature dependence of H+OH recombination in phosphorus oxide containing post-combustion gases // Combust. Flame. – 1996. – V. 105. – P. 407–413.

Коробейничев О.П., Рыбицкая И.В., Шмаков А.Г. и др. Особенности механизма ингибирования водородокислородных пламен различного состава триметилфосфатом // Кинетика и катализ. – 2010. – Т. 51, № 2. – С. 168–175.

Нестерко Н.А., Таран Э.Н. Спектроскопическое изучение механизма ингибирования диэтиламином и галоидосодержащими соединениями процесса горения ацетилено-воздушного пламени // Физика горения и взрыва. – 1978. – T. 14, № 5. – C. 96.

Кукуева В.В., Кириллов A.A., Лобанов В.В., Чуйко А.А. Теоретическое исследование активности радикалов, привитых к поверхности кремнезема // Химия, физика и технология поверхности. – 2006. – Вып. 11–12. – С. 154–163.

Кукуева В.В., Лобанов В.В., Гребенюк А.Г. и др. Огнетушащая способность фосфорсодержащего кремнезема // Химия, физика и технология поверхности. – 2007. – Вып. 13. – С. 188–194.

Пат. №39937 Україна, A62D 1/00. Застосування високодисперсного фосфоровмісного кремнезему як активної основи для вогнегасних порошків багатоцільового призначення / В.В. Кукуєва, В.М. Богатирьов, В.В. Лобанов. – Заявл. 12.06.2008; Опубл.25.03.2009; Бюл. № 6. – 4 с.

Чуйко А.А., Горлов Ю.И. Химия поверхности кремнезема: строение поверхности, активные центры, механизмы сорбции. – Киев: Наукова думка, 1992. – 248 с.

Жидомиров Г.М., Михейкин И.Д. Кластерное приближение в квантово-химических исследованиях хемосорбции и поверхностных структур. – Москва: ВИНИТИ, 1984. – 161 с.

Денисов Е.Т., Азатян В.В. Ингибирование цепных реакций. – Черноголовка: ИХФЧ РАН, 1997. – 268 с.

Vora N., Siow J.E., Laurendeau N.M. Chemical scaveging activity of gaseous suppressants by usung laser-induced fluorescence measurements of hydroxyl // Combust. flame. – 2001. – V. 126. – P. 1393–1401.

Sheinson R. S., Baldwin S.P. fire suppression agent effectiveness prediction and implications for fire extinguishment tests // Proc. Fall Technical Meeting, Eastern States Section of the Combustion Institute (25–27 Oct. 1993, Princeton, New Jersey). – Р. 483–486.

Rosser W.A., Wise H., Miller J. Mechanism of combustion inhibition by compounds containing halogen // Proc. Combust. Inst. – 1959. – V. 7. – P. 175–182.

Butlin R.N., Simmons R.F. The inhibition of hydrogen–air flames by hydrogen bromide // Combust. Flame. – 1968. – V. 12. – P. 447–456.

Day M.J., Stamp D.V., Thompson K., Dixon-Lewis G. Inhibition of hydrogen-air and hydrogen-nitrous oxide flames by halogen compounds // Proc. Combust. Inst. – 1971. – V. 13. – P. 705–712.

Dixon-Lewis G., Simpson R.J. Aspects of flame inhibition by halogen compounds // Proc. Combust. Inst. – 1977. – V. 16. – P. 1111–1119.

Westbrook C.K. Numerical modeling of flame inhibition by CF3Br // Combust. Sci. Technol. – 1983. – V. 34. – P. 201–225.

Westbrook C.K. Inhibition of methane-air and methanol-air flames by HBr // Combust. Sci. Technol. – 1980. – V. 23. – P. 191–202.

Westbrook C.K. Inhibition of hydrocarbon oxidation in laminar flames and detonations by halogenated compounds // Proc. Combust. Inst. – 1982. – V. 19. – P. 127–141.

Noto T., Babushok V., Burgess, J.D.R. et al. Effect of halogenated flame inhibitors on C1-C2 organic flames // Proc. Combust. Inst. – 1996. – V. 26. – P. 1377–1383.

Schmidt M.W., Baldridge K.K., Boatz J.A. et al. General atomic and molecular electronic structure system: A review // J. Comput. Chem. – 1993. – V. 14. – P. 1347–1363.

Кукуєва В.В., Кирилов О.А. Дослідження кінетики реакцій в газовій фазі при інгібуванні полум'я фосфорвмісними вогнегасними порошками – Вісник ЧНУ. Сер. хім. науки. – Черкаси, 2002. – С. 133–138.

Downloads

How to Cite

(1)
Kukueva, V. V.; Lobanov, V. V.; Grebenyuk, A. G. Quantum-Chemical Study on the Elementary Reaction Acts on Modified Silica Surface. Him. Fiz. Tehnol. Poverhni 2011, 2, 325-330.

Issue

Vol. 2 No. 3 (2011): Chemistry, Physics and Technology of Surface / Himia, Fizika ta Tehnologia Poverhni

Section

Articles

License

  1. Authors retain copyright and grant the journal right of first publication with the work simultaneously licensed under a Creative Commons Attribution License that allows others to share the work with an acknowledgement of the work's authorship and initial publication in this journal.
  2. Authors are able to enter into separate, additional contractual arrangements for the non-exclusive distribution of the journal's published version of the work (e.g., post it to an institutional repository or publish it in a book), with an acknowledgement of its initial publication in this journal.
  3. Authors are permitted and encouraged to post their work online (e.g., in institutional repositories or on their website) prior to and during the submission process, as it can lead to productive exchanges, as well as earlier and greater citation of published work.