Applications of Reactive Molecular Dynamics to the Study of the Thermal Decomposition of Polymers and NanoScale Structures

Published

January 1, 2004

Author(s)

Marc R. Nyden, S I. Stoliarov, P R. Westmoreland, C S. Jee, Z X. Guo

Abstract

The application of quantum mechanics and molecular simulation methods can yield new insights into the thermal reactivity of large molecules and nanoscale structures. One example of this approach is Reactive Molecular Dynamics as implemented in a computer program, called MD_REACT. This program was developed for simulating thermal decomposition reactions in polymer-based materials. In this investigation, we perform Reactive Molecular Dynamics simulations on a series of structurally related polymers, including polyethylene, polypropylene, and poly(isobutylene). The results of these simulations are used in formulating a general mechanism.

Citation

International Conference on Multiscale Materials Modeling

Pub Type

Journals

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Keywords

molecular dynamics, polymers, thermal decomposition

Citation

Nyden, M. , Stoliarov, S. , Westmoreland, P. , Jee, C. and Guo, Z. (2004), Applications of Reactive Molecular Dynamics to the Study of the Thermal Decomposition of Polymers and NanoScale Structures, International Conference on Multiscale Materials Modeling, [online], https://tsapps.nist.gov/publication/get_pdf.cfm?pub_id=861165 (Accessed March 13, 2025)