Numerical modeling of self-propagating polymerization fronts: The role of kinetics on front stability

Chaos
Stanislav E. SolovyovJohn A. Pojman

Abstract

Frontal propagation of a highly exothermic polymerization reaction in a liquid is studied with the goal of developing a mathematical model of the process. As a model case we consider monomers such as methacrylic acid and n-butyl acrylate with peroxide initiators, although the model is not limited to these reactants and can be applied to any system with the similar basic polymerization mechanism. A three-step reaction mechanism, including initiation, propagation and termination steps, as well as a more simple one-step mechanism, were considered. For the one-step mechanism the loss of stability of propagating front was observed as a sequence of period doubling bifurcations of the front velocity. It was shown that the one-step model cannot account for less than 100% conversion and product inhomogeneities as a result of front instability, therefore the three-step mechanism was exploited. The phenomenon of superadiabatic combustion temperature was observed beyond the Hopf bifurcation point for both kinetic schemes and supported by the experimental measurements. One- and two-dimensional numerical simulations were performed to observe various planar and nonplanar periodic modes, and the results for different kinetic schemes were compa...Continue Reading

References

Jul 1, 1996·Trends in Microbiology·R G Ridley

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Citations

Jun 5, 2003·Chaos·Victor M. Ilyashenko, John A. Pojman
Jun 5, 2003·Chaos·John A. PojmanVladimir Volpert
Apr 21, 2007·Chemistry : a European Journal·Narahari S PujariSurendra Ponrathnam
Jun 13, 2002·Physical Review. E, Statistical, Nonlinear, and Soft Matter Physics·Vincent FerreiroAlamgir Karim
Nov 23, 2000·Physical Review. E, Statistical Physics, Plasmas, Fluids, and Related Interdisciplinary Topics·M Kaern, M Menzinger
Jun 1, 2021·ACS Central Science·Evan M LloydJeffrey S Moore
Jul 7, 2021·The Journal of Physical Chemistry. B·Yuan GaoPhilippe H Geubelle
Apr 18, 2018·The Journal of Physical Chemistry. B·Elyas GoliJeffrey S Moore

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