Dissipative Particle Dynamics with Reactions: Application to RDX Decomposition.

0508669 - ÚCHP 2020 RIV US eng J - Journal Article
Lísal, Martin - Larentzos, J.P. - Sellers, M.S. - Schweigert, I.V. - Brennan, J.K.
Dissipative Particle Dynamics with Reactions: Application to RDX Decomposition.
Journal of Chemical Physics. Roč. 151, č. 11 (2019), č. článku 114112. ISSN 0021-9606. E-ISSN 1089-7690
Grant - others:ARL(US) W911NF-10-2-0039; ONR(US) N0001419WX00806; ONR(US) BAA No. 12-001
Institutional support: RVO:67985858
Keywords : dissipative particle dynamics * product gas mixture * cyclotrimethylene trinitramine
OECD category: Physical chemistry
Impact factor: 2.991, year: 2019
Method of publishing: Limited access

We present a general, flexible framework for a constant-energy variant of the dissipative particle dynamics method that allows chemical reactions (DPD-RX). In our DPD-RX approach, reaction progress variables are assigned to each particle that monitor the time evolution of an extent-of-reaction associated with the prescribed reaction mechanisms and kinetics assumed to occur within the particle, where chemistry can be modeled using complex or reduced reaction mechanisms. We demonstrate our DPD-RX method by considering thermally initiated unimolecular decomposition of the energetic material, cyclotrimethylene trinitramine (RDX), into a molecular gas mixture. Studies are performed to demonstrate the effect of a spatially averaged particle internal temperature and a local reaction volume term in the chemical kinetics expressions, where both provide implicit mechanisms for capturing condensed phase reactivity. We also present an analysis of the expansion of the product gas mixture during decomposition. Finally, a discussion of other potential applications and extensions of the DPD-RX method is given.
Permanent Link: http://hdl.handle.net/11104/0299814