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, Stanislav I. Stoliarov, P R. Westmoreland, Z X. Guo, C Jee

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 (RMD) 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 the homologous series of vinyl polymers: polyethylene (PE), polypropylene (PP), and poly(isobutylene) (PIB). A general mechanism for the thermal decomposition of vinyl polymers is formulated on the basis of the results of these simulations.

Citation

Materials Science and Engineering A

Publisher Info

, -1

Pub Type

Book Chapters

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Keywords

structures, polymers, dynamics, thermal decomposition, molecular dynamics, decomposition, molecular structure, simulation

Citation

Nyden, M. , Stoliarov, S. , Westmoreland, P. , Guo, Z. and Jee, C. (2004), Applications of Reactive Molecular Dynamics to the Study of the Thermal Decomposition of Polymers and Nanoscale Structures., Materials Science and Engineering A, , -1, [online], https://tsapps.nist.gov/publication/get_pdf.cfm?pub_id=916705 (Accessed May 13, 2024)