Reactions and Thermochemistry of Alkyl Ions, Cn H2n+1+ (n=1-8), in the Gas Phase

Our research program focuses on identifying reaction processes important for plasma enhancement of combustion systems. Recommendations for temperature and energy dependencies of key ion-molecule reactions are made based on the laboratory measurements described above. Thermodynamic data such as heat capacity, entropy, and enthalpy are not available as a function of temperature for many of the ionic species formed in these reactions and are thus calculated using quantum mechanical methods. The resulting kinetic and thermodynamic data are being used to develop detailed kinetic mechanisms for incorporation into CFD models. In the present contribution, reaction rate measurements and thermochemical computations pertaining to alkyl ions, CnH2n+1 + (n=1-8) are incorporated into a detailed combustion mechanism, and calculations of the ignition delay time are performed. The result of the ignition delay time for an isooctane/O2/Ar/NO mixture to be used in shock tube ignition studies is presented.