Detonation initiation in a model of explosive: Comparative atomistic and hydrodynamics simulations

31st International Conference on Equations of State for Matter

Murzov, S.A.^1,2 ; Sergeev, O.V.^2 ; Dyachkov, S.A.^1,2 ; Egorova, M.S.^2 ; Parshikov, A.N.^2 ; Zhakhovsky, V.V.^2

Moscow Institute of Physics and Technology, Institutskiy Pereulok 9, Dolgoprudny, Moscow Region

141700, Russia^1

Dukhov Research Institute of Automatics (VNIIA), Sushchevskaya 22, Moscow

127055, Russia^2

关键词: Detonation initiation;    Downhill simplex method;    Hydrodynamic simulation;    Hydrodynamics simulations;    Kinetic coefficient;    Molecular dynamics simulations;    Multi-dimensional space;    Reactive materials;   

Others  :  https://iopscience.iop.org/article/10.1088/1742-6596/774/1/012077/pdf
DOI  :  10.1088/1742-6596/774/1/012077

来源: IOP

【 摘 要 】

Here we extend consistent simulations to reactive materials by the example of AB model explosive. The kinetic model of chemical reactions observed in a molecular dynamics (MD) simulation of self-sustained detonation wave can be used in hydrodynamic simulation of detonation initiation. Kinetic coefficients are obtained by minimization of difference between profiles of species calculated from the kinetic model and observed in MD simulations of isochoric thermal decomposition with a help of downhill simplex method combined with random walk in multidimensional space of fitting kinetic model parameters.