Dissipative particle dynamics with reactions: Application to RDX decomposition

被引:24
作者
Lisal, Martin [1 ,2 ]
Larentzos, James P. [3 ]
Sellers, Michael S. [3 ]
Schweigert, Igor, V [4 ]
Brennan, John K. [3 ]
机构
[1] CAS, Dept Mol & Mesoscop Modelling, Inst Chem Proc Fundamentals, Prague, Czech Republic
[2] Univ JE Purkyne, Dept Phys, Fac Sci, Usti Nad Labem, Czech Republic
[3] US Army Combat Capabil Dev Command Army Res Lab, Weap & Mat Res Directorate, Aberdeen Proving Ground, MD 21005 USA
[4] US Naval Res Lab, Theoret Chem Sect, Code 6189, Washington, DC 20375 USA
关键词
EQUATION-OF-STATE; HIGH-TEMPERATURE; FORCE-FIELD; SIMULATIONS; CHEMISTRY; POLYELECTROLYTES; EXPLOSIVES; MIXTURES; KINETICS; SCHEMES;
D O I
10.1063/1.5117904
中图分类号
O64 [物理化学(理论化学)、化学物理学];
学科分类号
070304 ; 081704 ;
摘要
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.
引用
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页数:16
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