Molecular Dynamics Study of Vibrational Nonequilibrium in Detonation of Polyatomic Liquids

Energy transfer mechanisms to internal molecular degrees of freedom in shock and detonation waves in polyatomic liquids are investigated. The proposed approach uses a new version of the method of nonequilibrium molecular dynamics based on the simplest model potential energy surfaces of reacting polyatomic molecules. The main feature is adaptation of some results and approaches of gas theory to liquids. It is shown that vibrational nonequilibrium is produced by shock compression and influences on chemical reactions. So, the structure of shock and detonation waves depends strongly on the peculiarities of vibrational spectra and the structure of normal modes of compounds. Numerical simulations have been carried out for steady state detonation waves and processes of initiation of detonation by shock waves or by local heating. The results demonstrate different shock wave chemistry for substances of almost identical behaviour at static conditions.