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Reactive Molecular Dynamics Study of the Thermal Decomposition of Phenolic Resins

Purse, Marcus, Edmund, Grace, Hall, Stephen, Howlin, Brendan, Hamerton, Ian and Till, Stephen (2019) Reactive Molecular Dynamics Study of the Thermal Decomposition of Phenolic Resins Journal of Composites Science, 3 (2).

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The thermal decomposition of polyphenolic resins was studied by reactive molecular dynamics (RMD) simulation at elevated temperatures. Atomistic models of the polyphenolic resins to be used in the RMD were constructed using an automatic method which calls routines from the software package Materials Studio. In order to validate the models, simulated densities and heat capacities were compared with experimental values. The most suitable combination of force field and thermostat for this system was the Forcite force field with the Nosé–Hoover thermostat, which gave values of heat capacity closest to those of the experimental values. Simulated densities approached a final density of 1.05–1.08 g/cm3 which compared favorably with the experimental values of 1.16–1.21 g/cm3 for phenol-formaldehyde resins. The RMD calculations were run using LAMMPS software at temperatures of 1250 K and 3000 K using the ReaxFF force field and employing an in-house routine for removal of products of condensation. The species produced during RMD correlated with those found experimentally for polyphenolic systems and rearrangements to form cyclopropane moieties were observed. At the end of the RMD simulations a glassy carbon char resulted.

Item Type: Article
Divisions : Faculty of Engineering and Physical Sciences > Chemistry
Authors :
Edmund, Grace
Hall, Stephen
Till, Stephen
Date : 28 March 2019
Funders : Ministry of Defence
DOI : 10.3390/jcs3020032
Grant Title : Centre for Defence Enterprise grant
Copyright Disclaimer : © 2019 by the authors. Licensee MDPI, Basel, Switzerland. This article is an open access article distributed under the terms and conditions of the Creative Commons Attribution (CC BY) license (
Uncontrolled Keywords : Molecular simulation; Reactive molecular dynamics; Polyphenolics
Depositing User : Clive Harris
Date Deposited : 25 Apr 2019 13:13
Last Modified : 25 Apr 2019 13:13

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