Coarse grain model for coupled thermo-mechano-chemical processes and its application to pressure-induced endothermic chemical reactions
Abstract
We extend a thermally accurate model for coarse grain dynamics (Strachan and Holian 2005 Phys. Rev. Lett. 94 014301) to enable the description of stress-induced chemical reactions in the degrees of freedom internal to the mesoparticles. Similar to the breathing sphere model, we introduce an additional variable that describes the internal state of the particles and whose dynamics is governed both by an internal potential energy function and by interparticle forces. The equations of motion of these new variables are derived from a Hamiltonian and the model exhibits two desired features: total energy conservation and Galilean invariance. We use a simple model material with pairwise interactions between particles and study pressure-induced chemical reactions induced by hydrostatic and uniaxial compression. These examples demonstrate the ability of the model to capture non-trivial processes including the interplay between mechanical, thermal and chemical processes of interest in many applications.
Keywords
coarse-graining, pressure-induced chemistry, breathing sphere model, implicit degrees of freedom model, MOLECULAR-DYNAMICS, THERMAL-DECOMPOSITION, LASER-ABLATION, SHOCK, NITROMETHANE, REAXFF
DOI
10.1088/0965-0393/22/2/025027
Date of this Version
3-2014
Recommended Citation
Antillon, Edwin; Banlusan, Kiettipong; and Strachan, Alejandro, "Coarse grain model for coupled thermo-mechano-chemical processes and its application to pressure-induced endothermic chemical reactions" (2014). Birck and NCN Publications. Paper 1564.
http://dx.doi.org/10.1088/0965-0393/22/2/025027