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

TL;DR

This paper introduces a mesoscopic model for reactive shock waves that simplifies complex molecules into mesoparticles with reaction rates, accurately capturing shock wave behavior in agreement with detailed all-atom simulations.

Contribution

It extends previous shock wave models by incorporating chemical reactions through a mesoscopic Dissipative Particle Dynamics approach.

Findings

Qualitative agreement with all-atom simulation profiles

Effective modeling of chemical reactions in shock waves

Simplification of complex molecules into mesoparticles

Abstract

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 according to some Dissipative Particle Dynamics. Chemical reactions can be handled in a mean way by considering an additional variable per particle describing a rate of reaction. The evolution of this rate is governed by the kinetics of a reversible exothermic reaction. Numerical results give profiles in qualitative agreement with all-atom studies.