Molecular dynamics simulation of nitric oxide formation and extinction

摘要

Nitric oxide formation is investigated by simulating heat bath conditions at elevated temperatures via the system of master equations. A complete set of vibrationally resolved rate coefficients describing the O_2+N exchange reaction is generated. The analysis of the Jacobean matrix indicates that the reaction of interest is described by a set of very stiff differential equations. Under certain conditions, the spectrum of eigenvalues associated with this Zeldovich reaction can be many orders of magnitude wider than the spectrum of master equations describing the vibrational energy transfer in bound-bound transitions. The solution of master equations suggests the non-Boltzmann statistics of nitric oxide at unusually low temperatures of several thousand degrees under post-shock conditions. These findings are investigated in terms of state-resolved vibrational energy exchange between O_2 and NO.