A reduced model for shock and detonation waves. II. The reactive case

Maillet, Jean‐Bernard; Soulard, Laurent; Stoltz, Gabriel

doi:10.1209/0295-5075/78/68001

Cited by 35 publications

(43 citation statements)

References 16 publications

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“…Numerical estimations of the equilibrium temperature as a function of the timestep for σ = 2. Top: Kinetic temperature(9) and potential temperature(10). Bottom: Internal temperature(11).…”

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confidence: 99%

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New parallelizable schemes for integrating the Dissipative Particle Dynamics with Energy conservation

Homman

Maillet

Roussel

et al. 2016

The Journal of Chemical Physics

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This work presents new parallelizable numerical schemes for the integration of dissipative particle dynamics with energy conservation. So far, no numerical scheme introduced in the literature is able to correctly preserve the energy over long times and give rise to small errors on average properties for moderately small time steps, while being straightforwardly parallelizable. We present in this article two new methods, both straightforwardly parallelizable, allowing to correctly preserve the total energy of the system. We illustrate the accuracy and performance of these new schemes both on equilibrium and nonequilibrium parallel simulations.

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“…Numerical estimations of the equilibrium temperature as a function of the timestep for σ = 2. Top: Kinetic temperature(9) and potential temperature(10). Bottom: Internal temperature(11).…”

mentioning

confidence: 99%

“…Numerical estimations of the equilibrium properties as a function of the timestep for σ = 2 obtained with parallel simulations. Top: Kinetic temperature estimates(9). Middle: Average potential energy U (q) .…”

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confidence: 99%

New parallelizable schemes for integrating the Dissipative Particle Dynamics with Energy conservation

Homman

Maillet

Roussel

et al. 2016

The Journal of Chemical Physics

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“…Particle-based, DPD methods using CG models are applied to simulate 1-d planar shock experiments at the microscale. An energy-conserving DPD variant (DPD-E) [82,83] that was previously extended to include a microscale description of chemical reactivity (DPD-RX) [14,15,27] is applied to model the chemical decomposition, energy release and shock response within porous RDX samples.…”

Section: Models and Methodsmentioning

confidence: 99%

“…Computational capabilities necessary to represent the salient physical and chemical features of polycrystalline energetic materials through CG particle approaches have recently emerged within the dissipative particle dynamics (DPD) framework . These DPD formulations treat reactivity implicitly, and while explicit reactivity methods also exist, they are restricted to isothermal conditions.…”

Section: Introductionmentioning

confidence: 99%

Forging of Hierarchical Multiscale Capabilities for Simulation of Energetic Materials

Barnes

Leiter

Larentzos

et al. 2019

Propellants Explo Pyrotec

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We present new capabilities for investigation of microstructure in energetic material response for both explicit large‐scale and multiscale simulations. We demonstrate the computational capabilities by studying the effect of porosity on the reactive shock response of a coarse‐grain (CG) model of the energetic material cyclotrimethylene trinitramine (RDX), the non‐reactive equation of state for a porous representative volume element (RVE) of CG RDX, and utilization of available supercomputing resources for speculative sampling to accelerate hierarchical multiscale simulations. Small amounts of porosity (up to 4 %) are shown to have significant effect on the initiation of reactive CG RDX using large‐scale reactive dissipative particle dynamics simulations. Non‐reactive RVEs are shown to undergo a porosity‐dependent pore collapse at hydrostatic conditions, and an existing automation framework is shown to be easily modified for the incorporation of microstructure while retaining reliable convergence properties. A novel predictive sampling method based on use of kernel density estimators is shown to effectively accelerate time‐to‐solution in a multiscale simulation, scaling with free CPU cores, while making no assumptions about the underlying physics for the data being analyzed. These multidisciplinary studies of distinct yet connected problems combine to provide methodological insights for high‐fidelity modeling of reactive systems with microstructure.

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“…DID to simulate the propagation of a shockwave in a model molecular crystal based on the properties of the high-energy density material HMX (cyclic [CH 2 -N(NO 2 )] 4 ) focusing on the role of the thermal properties of the internal DoFs.The propagation of shockwaves in molecular crystals is very challenging to mesodynamics, since large amounts of energy are exchanged in very short time-scales 9,15,34. The translational energy in the shockwave initially excites long-wavelength, low-energy intermolecular DoFs (the ones described explicitly at the mesoscale), resulting in short-lived overheating of these (few) modes 15,35.…”

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confidence: 99%

Mesodynamics with implicit degrees of freedom

Lin

Holian

Germann

et al. 2014

The Journal of Chemical Physics

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Mesoscale phenomena-involving a level of description between the finest atomistic scale and the macroscopic continuum-can be studied by a variation on the usual atomistic-level molecular dynamics (MD) simulation technique. In mesodynamics, the mass points, rather than being atoms, are mesoscopic in size, for instance representing the centers of mass of polycrystalline grains or molecules. In order to reproduce many of the overall features of fully atomistic MD, which is inherently more expensive, the equations of motion in mesodynamics must be derivable from an interaction potential that is faithful to the compressive equation of state, as well as to tensile de-cohesion that occurs along the boundaries of the mesoscale units. Moreover, mesodynamics differs from Newton's equations of motion in that dissipation-the exchange of energy between mesoparticles and their internal degrees of freedom (DoFs)-must be described, and so should the transfer of energy between the internal modes of neighboring mesoparticles. We present a formulation where energy transfer between the internal modes of a mesoparticle and its external center-of-mass DoFs occurs in the phase space of mesoparticle coordinates, rather than momenta, resulting in a Galilean invariant formulation that conserves total linear momentum and energy (including the energy internal to the mesoparticles). We show that this approach can be used to describe, in addition to mesoscale problems, conduction electrons in atomic-level simulations of metals, and we demonstrate applications of mesodynamics to shockwave propagation and thermal transport.

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A reduced model for shock and detonation waves. II. The reactive case

Cited by 35 publications

References 16 publications

New parallelizable schemes for integrating the Dissipative Particle Dynamics with Energy conservation

New parallelizable schemes for integrating the Dissipative Particle Dynamics with Energy conservation

Forging of Hierarchical Multiscale Capabilities for Simulation of Energetic Materials

Mesodynamics with implicit degrees of freedom

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