A Molecular Dynamics Simulation for Thermal Activation Process in Covalent Bond Dissociation of a Crosslinked Thermosetting Polymer

A novel algorithm for covalent bond dissociation is developed to accurately predict fracture behavior of thermosetting polymers via molecular dynamics simulation. This algorithm is based on the Monte Carlo method that considers the difference in local strain and bond-dissociation energies to reprodu...

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Bibliographic Details
Published in:	Molecules
Main Authors:	Naoki Yamada, Yutaka Oya, Nobuhiko Kato, Kazuki Mori, Jun Koyanagi
Format:	Article
Language:	English
Published:	MDPI AG 2023-03-01
Subjects:	molecular dynamics thermosetting resin mechanical properties Monte–Carlo method
Online Access:	https://www.mdpi.com/1420-3049/28/6/2736

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