Yousef Sharifi, Chemical, Materials, and Biomolecular Engineering, University of Connecticut, 191 Auditorium Rd Unit 3222, Room 204, Storrs, CT 06268 and Luke E. K. Achenie, Department of Chemical Engineering, Virginia Polytechnic Institute and State University, Randolph Hall 133, Blacksburg, VA 24061.
For the last several years Carbon nanotubes have been at the center of attention because of their unique physical and chemical properties. One common method for the industrial production of carbon nanotubes is pyrolysis of hydrocarbons at high temperature. In the production of carbon nanotubes, quality and cost are very important factors; as such optimization of such reactors is very important. In order to carry out optimization studies, there is a need to know the chemical and physical phenomena inside the reactor. In this presentation we will discuss an Ab-Initio method for the study of gas phase pyrolysis of xylene and Toluene at high temperature in a CVD reactor. The structure of gaseous species were optimized using B3LYP/6-311(d,p) kevel of theory. Berny optimization is used to locate transition states structures. Our results are comparable to experimental data reported in the literature.