Accelerated ReaxFF Simulations for Describing the Reactive Cross-Linking of Polymers

Various methods have been developed to perform atomistic-scale simulations for the cross-linking of polymers. Most of these methods involve connecting the reactive sites of the monomers, but these typically do not capture the entire reaction process from the reactants to final products through trans...

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Veröffentlicht in:	The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory Molecules, spectroscopy, kinetics, environment, & general theory, 2018-08, Vol.122 (32), p.6633-6642
Hauptverfasser:	Vashisth, Aniruddh, Ashraf, Chowdhury, Zhang, Weiwei, Bakis, Charles E, van Duin, Adri C. T
Format:	Artikel
Sprache:	eng
Online-Zugang:	Volltext
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