Образование и окисление полициклических ароматических углеводородов в горении

Abstract

An urgent problem of the use of fossil fuels is the formation of soot during combustion. An important role is played by the combustion reaction of OH radicals with pyrene С16H10. The paper discusses the various ways of reactions resulting from the interaction of OH radical with the pyrene. The potential energies, geometries and vibrational frequencies of various reactants, products, intermediates, and transition states in the С16H10 + OH reaction has been found with the help of quantum-chemical calculations