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On the Distribution of Fragment Sizes in the Fragmentation of Polymer Chains
Author(s) -
Hathorn B. C.,
Sumpter B. G.,
Noid D. W.
Publication year - 2001
Publication title -
macromolecular theory and simulations
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.37
H-Index - 56
eISSN - 1521-3919
pISSN - 1022-1344
DOI - 10.1002/1521-3919(20010701)10:6<587::aid-mats587>3.0.co;2-p
Subject(s) - fragmentation (computing) , polymer , fragment (logic) , molecular dynamics , chemical physics , chemistry , statistical physics , distribution (mathematics) , computational chemistry , materials science , physics , mathematics , algorithm , organic chemistry , computer science , mathematical analysis , operating system
The fragmentation pattern of a single‐step cleavage of a polymer is calculated using a simple model based on Transition State Theory to describe the distribution of fragment sizes. Subsequent molecular fragmentations can be simulated by repeated application of the model. The results for the fragmentation pattern are compared to those observed for molecular dynamics calculations performed at high temperatures.