- Author
- Blaisten-Barojas, E. | Nyden, M. R.
- Title
- Molecular Dynamics Study of the Depolymerization Reaction in Simple Polymers.
- Coporate
- Johns Hopkins Univ., Baltimore, MD National Institute of Standards and Technology, Gaithersburg, MD
- Journal
- Chemical Physics Letters, Vol. 171, No. 5-6, 499-505, August 17, 1990
- Keywords
- depolymerization | combustion | equations | degradation | monomers | size distribution
- Abstract
- A molecular dynamics experiment was designed to follow the sequence of depolymerization reactions occurring when a polymer degrades into its constituent monomers. This simulation addresses internal changes that certain materials undergo at the moment of burning. Polymer fragments were thermally generated from the random scission of longer polymer chains containing 50-950 units. Subsequently, these thermal fragments depolymerized and coiled dramatically, forming incipient "agglomerates". These agglomerates cooled while depolymerizing; the cooling mechanism remarkably inhibits the depolymerization reaction and eventually terminates the degradation process leading behind a sample of cold stable agglomerates. The size distribution of the polymer fragments is given as well as the IR spectrum of a typical sample at 2000 K.