Molecular Simulations of Shock to Detonation Transition in Nitromethane

An extension of the model described in a previous work of Maillet, Soulard and Stoltz based on a Dissipative Particule Dynamics is presented and applied to liquid nitromethane. Large scale non-equilibrium simulations of reacting nitromethane under sustained shock conditions allow a better understanding of the shock-to-detonation transition in homogeneous explosives. Moreover, the propagation of the reactive wave appears discontinuous since ignition points in the shocked material can be activated by the compressive waves emitted from the onset of chemical reactions

Molecular Simulations of Shock to Detonation Transition in Nitromethane

An extension of the model described in a previous work of Maillet, Soulard and Stoltz based on a Dissipative Particule Dynamics is presented and applied to liquid nitromethane. Large scale non-equilibrium simulations of reacting nitromethane under sustained shock conditions allow a better understanding of the shock-to-detonation transition in homogeneous explosives. Moreover, the propagation of the reactive wave appears discontinuous since ignition points in the shocked material can be activated by the compressive waves emitted from the onset of chemical reactions

Mesoscopic simulations of shock-to-detonation transition in reactive liquid high explosive

International audienceAn extension of the model described in a previous work (see Maillet J. B. et al., EPL, 78 (2007) 68001) based on Dissipative Particle Dynamics is presented and applied to a liquid high explosive (HE), with thermodynamic properties mimicking those of liquid nitromethane. Large scale nonequilibrium simulations of reacting liquid HE with model kinetic under sustained shock conditions allow a better understanding of the shock-to-detonation transition in homogeneous explosives. Moreover, the propagation of the reactive wave appears discontinuous since ignition points in the shocked material can be activated by the compressive waves emitted from the onset of chemical reactions

Computation of elastic constants of solids using molecular simulation: comparison of constant volume and constant pressure ensemble methods

International audienceWe compute the elastic stiffness tensor of fcc argon at 60 K and 1 bar using molecular simulation tools. Three different methods are investigated: explicit deformations of the simulation box, strain fluctuations at constant pressure and stress fluctuations at constant volume. Statistical ensemble sampling is done using molecular dynamics and Monte Carlo simulations. We observe a good agreement between the different methods and sampling algorithms excepted with molecular dynamics simulations in the (NpT) ensemble. There, we notice a strong dependence of the computed elastic constants with the barostat parameter, whereas molecular dynamics simulations in the (NVT) ensemble are not affected by the thermostat parameter