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Reactive Molecular Dynamics Model of Thermal Decomposition in Polymers



Stanislav I. Stoliarov, Marc R. Nyden, R E. Lyon


The application of quantum chemical and molecular simulation methods can reveal new insights into the thermal degradation chemistries of materials. This work presents and employs an extension of classical force-field-based molecular dynamics to modeling chemical reactions. The method, which may be called Reactive Molecular Dynamics (RMD), is used to investigate, the mechanism and kinetics of the thermal decomposition in a series of structurally related polymers including polyethylene, polypropylene, and polyisobutylene. Preliminary results of the RMD simulations indicate that changes in the conformational entropy of decomposing, macromolecules have a profound effect on the rote of tile decomposition process.
Proceedings Title
International SAMPE Symposium and Exhibition, 48th. Proceedings
Conference Dates
May 11-15, 2003
Conference Location
Long Beach, CA
Conference Title
Advancing Materials in the Global Economy - Applications, Emerging Markets and Evolving Technologies


polymers, thermal decomposition, molecular dynamics, polyolefins, equations, simulaiton, algorithms


Stoliarov, S. , Nyden, M. and Lyon, R. (2003), Reactive Molecular Dynamics Model of Thermal Decomposition in Polymers, International SAMPE Symposium and Exhibition, 48th. Proceedings, Long Beach, CA, [online], (Accessed May 21, 2024)


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Created May 11, 2003, Updated February 19, 2017