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Reactive Molecular Dynamics Simulations of the Thermal Degradation of Polymers: Comparison to Experimental Measurements

Published

Author(s)

Marc R. Nyden, Stanislav Stoliarov, R Lyon, C S. Jee, Z X. Guo, P R. Westmoreland, Vadim D. Knyazev

Abstract

The results of reactive molecular dynamics simulations of the thermal degradation of several polymers, poly(isobutylene), poly(methyl methacrylate), and poly(bisphenol A carbonate), are compared to experimental measurements of product distributions and mass-loss kinetics. The product distributions obtained from these simulations are in agreement with experimental measurements for all three polymers. The kinetic parameters for the random scission initiation reactions obtained from the simulations of the thermal decomposition of poly(isobutylene) are consistent with experimental values obtained from mass-loss measurements and confirm that the presence of Ti does not have a significant effect the thermal decomposition kinetics of this polymer.
Proceedings Title
North American Thermal Analysis Society| |34th Annual Conference
Conference Dates
August 6-9, 2006
Conference Location
Undefined
Conference Title
North American Thermal Analysis Society Annual Conference

Citation

Nyden, M. , Stoliarov, S. , Lyon, R. , Jee, C. , Guo, Z. , Westmoreland, P. and Knyazev, V. (2017), Reactive Molecular Dynamics Simulations of the Thermal Degradation of Polymers: Comparison to Experimental Measurements, North American Thermal Analysis Society| |34th Annual Conference, Undefined (Accessed April 20, 2024)
Created February 19, 2017