NEW APPROACH TO DETAILED KINETIC MODELING FOR HYDROCARBON PYROLYSIS FROM FUNDAMENTAL QUANTUM-CHEMICAL PRINCIPLES

摘要

Gasolines, diesels and jet fuels are generally composed of hundreds to thousands of compounds. For fuels derived from petroleum sources, majority of these compounds are hydrocarbons of different types and carbon chain-length. Therefore, studies of combustion processes for such fuels require robust pyrolysis and combustion models for different kind of hydrocarbons. Still, combustion processes at molecular level is not completely understood even for the simplest hydrocarbons. Due to the recent developments in both experimental and theoretical methodologies, improvements of pyrolysis and combustion models remain an active area of research. One of the impeding factors for more extensive implementation of computational chemistry to combustion models is the large number of elementary processes that are involved in combustion processes and, therefore, a large number of calculations of the critical points (i.e. local minima and saddle points) on potential energy surfaces has to be done. This problem can be solved by development of methodologies that allow for automatic location of critical points on PESs for reactions pertinent to a model.