Related papers: Molecular Dynamics Simulations of Weak Detonations
This study investigates the propagation of detonations along a layered configuration where a reactive gas is weakly confined by a hotter inert layer. CFD simulations are performed using a single-step, non-Arrhenius reaction model designed…
We develop a reduced model for the slow unsteady dynamics of an isotropic chemically active particle near the threshold for spontaneous motion. Building on the steady theory developed in part I of this series, we match a weakly nonlinear…
Experimentally detected ultrafast spin-avalanches spreading in crystals of molecular (nano)magnets (Decelle et al., Phys. Rev. Lett. 102, 027203 (2009)), have been recently explained in terms of magnetic detonation (Modestov et al., Phys.…
We present a mesoscopic model for reactive shock waves, which extends a previous model proposed in [G. Stoltz, Europhys. Lett. 76 (2006), 849]. A complex molecule (or a group of molecules) is replaced by a single mesoparticle, evolving…
Videos of the molecular dynamics simulations of a colliding hard disk reactive medium. A simple event-driven algorithm is used to simulate these colliding hard disks allowing for the study of detonations at the microscopic level. This video…
Kinetics of dislocations is studied by means of computer simulation during intensive plastic deformation. The dynamical effect in the form of soliton-like wave of sharply disrupted interparticle bonds is observed. Along with it, micropores…
The dependence of macroscopic detonation properties of a two-dimensional diatomic (AB) molecular system on the fundamental properties of the molecule were investigated. This includes examining the detonation velocity, reaction zone…
Wave-driven outflows and non-disruptive explosions have been implicated in pre-supernova outbursts, supernova impostors, LBV eruptions, and some narrow-line and superluminous supernovae. To model these events, we investigate the dynamics of…
A roughly constant temperature over a wide range of densities is maintained in molecular clouds through radiative heating and cooling. An isothermal equation of state is therefore frequently employed in molecular cloud simulations. However,…
Understanding the mechanisms of explosions is important for minimizing devastating hazards. Due to the complexity of real chemistry, a single-step reaction mechanism is usually used for theoretical and numerical studies. The purpose of this…
The effects of circular voids on the shock sensitivity of a two-dimensional model high explosive crystal are considered. We simulate a piston impact using molecular dynamics simulations with a Reactive Empirical Bond Order (REBO) model…
The propagation of detonation waves in reactive media bounded by an inert, compressible layer is examined via computational simulations in two different geometries, axisymmetric cylinders and two dimensional, planar slabs. For simplicity,…
We report results of molecular dynamics simulation of shock wave propagation in silicon in [100], [110], and [111] directions obtained using a classical environment-dependent interatomic potential (EDIP). Several regimes of materials…
Vulcanian explosive eruption, which is a nonlinear and nonequilibrium abrupt dynamics of magma-gas mixture, is modeled by a two-component Lennard-Jones particle system. Molecular-dynamics simulation of a shock-tube experiment gives…
The molecular dynamics method is applied to simulate the recrystallization of an amorphous/crystalline silicon interface. The atomic structure of the amorphous material is constructed with the method of Wooten, Winer, and Weaire. The…
A minimal model for curved detonations is studied, illustrating the role of the reaction rate on the detonation speed and its propagation limits. The model is based on a simple extension of the minimal Fickett toy model for detonations…
We present a molecular dynamics simulation of shock waves propagating in dense deuterium with the electron force field method [J. T. Su and W. A. Goddard, Phys. Rev. Lett. 99, 185003 (2007)], which explicitly takes the excitation of…
Physics students now have access to interactive molecular dynamics simulations that can model and animate the motions of hundreds of particles, such as noble gas atoms, that attract each other weakly at short distances but repel strongly…
We use molecular dynamics simulations to study the evaporation of particle-laden droplets on a heated surface. The droplets are composed of a Lennard-Jones fluid containing rigid particles which are spherical sections of an atomic lattice,…
Most computer simulations of molecular dynamics take place under equilibrium conditions--in a closed, isolated system, or perhaps one held at constant temperature or pressure. Sometimes, extra tensions, shears, or temperature gradients are…