Applications of Reactive Molecular Dynamics to the Study of the Thermal Decomposition of Polymers and Nanoscale Structures.
Applications of Reactive Molecular Dynamics to the Study
of the Thermal Decomposition of Polymers and Nanoscale
Nyden, M. R.; Stoliarov, S. I.; Westmoreland, P. R.;
Guo, Z. X.; Jee, C.
Materials Science and Engineering A, Vol. 356, No. 1/2,
114-121, January 2004.
Sponsor:Federal Aviation Administration, Washington, DC
structures; polymers; dynamics; thermal decomposition;
molecular dynamics; decomposition; molecular structure;
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