Kinetics and Reaction Mechanisms for Methylidyne Radical Reactions with Small Hydrocarbons Dissertation

(2016). Kinetics and Reaction Mechanisms for Methylidyne Radical Reactions with Small Hydrocarbons . 10.25148/etd.FIDC001210



thesis or dissertation chair

fiu authors

  • Ribeiro, Joao Marcelo Lamim

abstract

  • The chemical evolution with respect to time of complex macroscopic mixtures such as interstellar clouds and Titan’s atmosphere is governed via a mutual competition between thousands of simultaneous processes, including thousands of chemical reactions. Chemical kinetic modeling, which attempts to understand their macroscopic observables as well as their overall reaction mechanism through a detailed understanding of their microscopic reactions and processes, thus require thousands of rate coefficients and product distributions. At present, however, just a small fraction of these have been well-studied and measured; in addition, at the relevant low temperatures, such information becomes even more scarce. Due to the recent developments in both theoretical kinetics as well as in ab initio electronic structure calculations, it is now possible to predict accurate reaction rate coefficients and product distributions from first-principles at various temperatures, often in less time, than through the running of an experiment. Here, the results of a first principles theoretical investigation into both the reaction rate coefficients as well as the final product distributions for the reactions between the ground state CH radical (X2Π) and various C1-C3 hydrocarbons is presented; together, these constitute a set of reactions important to modeling efforts relevant to mixtures such as interstellar clouds and Titan’s atmosphere.

publication date

  • November 7, 2016

keywords

  • CH radical reactions
  • PES
  • branching ratios
  • kinetics
  • reaction mechanism
  • thermochemistry

Digital Object Identifier (DOI)