Theoretical Study of Radical-Molecule Reactions with Negative Activation Energies in Combustion: Hydroxyl Radical Addition to Alkenes.

ABSTRACT: Many of the radical-molecule reactions are nonelementary reactions with negative activation energies, which usually proceed through two steps. They exist extensively in the atmospheric chemistry and hydrocarbon fuel combustion, so they are extensively studied both theoretically and experimentally. At the same time, various models, such as a two transition state model, a steady-state model, an equilibrium-state model, and a direct elementary dynamics model are proposed to get the kinetic parameters for the overall reaction. In this paper, a conversion temperature T _C1 is defined as the temperature at which the standard molar Gibbs free energy change of the formation of the reaction complex is equal to zero, and it is found that when T ≫ T _C1, the d

SUBMITTER: Xiao F 

PROVIDER: S-EPMC7288374 | biostudies-literature | 2020 Jun

REPOSITORIES: biostudies-literature