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Reactive Molecular Dynamics Study of the Thermal Decomposition of Phenolic Resins

Department of Chemistry, Faculty of Engineering and Physical Sciences, University of Surrey, Guilford, Surrey GU2 7XH, UK
Bristol Composites Institute (ACCIS), Department of Aerospace Engineering, School of Civil, Aerospace, and Mechanical Engineering, University of Bristol, Bristol BS8 1TR, UK
Defence Science and Technology Laboratory, Porton Down, Salisbury SP4 0JQ, UK
Author to whom correspondence should be addressed.
J. Compos. Sci. 2019, 3(2), 32;
Received: 6 March 2019 / Revised: 21 March 2019 / Accepted: 23 March 2019 / Published: 28 March 2019
(This article belongs to the Special Issue Durability of Composites Under Severe Environmental Conditions)
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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. View Full-Text
Keywords: molecular simulation; reactive molecular dynamics; polyphenolics molecular simulation; reactive molecular dynamics; polyphenolics

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This is an open access article distributed under the Creative Commons Attribution License which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited (CC BY 4.0).

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Purse, M.; Edmund, G.; Hall, S.; Howlin, B.; Hamerton, I.; Till, S. Reactive Molecular Dynamics Study of the Thermal Decomposition of Phenolic Resins. J. Compos. Sci. 2019, 3, 32.

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