Substitution effect in the graph model of polymerisation parametrised by atomistic simulations
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Authors
Jenei, Mark
Elliott, James A
Publication Date
2022Journal Title
COMPUTATIONAL MATERIALS SCIENCE
ISSN
0927-0256
Publisher
Elsevier BV
Type
Article
This Version
AM
Metadata
Show full item recordCitation
Jenei, M., & Elliott, J. A. (2022). Substitution effect in the graph model of polymerisation parametrised by atomistic simulations. COMPUTATIONAL MATERIALS SCIENCE https://doi.org/10.1016/j.commatsci.2022.111315
Abstract
Reactive Molecular Dynamics simulations were run on three epoxy-amine thermoset systems, with different hardener monomer functionalities. From the obtained reference data, the degree dependence of the monomer reactivity was obtained as a function of the conversion of functional groups. Monomer reactivities were calculated and used to parametrise a polymer model including the First Shell Substitution Effect
(FSSE). The model is used to run numerical simulations on a graph. Results are compared to results from graph simulations using the independent functional groups model (ideal polymerisation), and from the benchmark Molecular Dynamics simulations. With the parametrised FSSE model, it is possible to give more accurate predictions of the relevant properties of the polymer, such as the gel point.
Sponsorship
This work was supported by the Engineering and Physical Sciences
Research Council (EPSRC) through an Industrial Cooperative Awards
in Science & Technology (iCASE) studentship in conjunction with Dassault
Systèmes BIOVIA.
Funder references
Engineering and Physical Sciences Research Council (EP/L015552/1)
Embargo Lift Date
2023-06-01
Identifiers
External DOI: https://doi.org/10.1016/j.commatsci.2022.111315
This record's URL: https://www.repository.cam.ac.uk/handle/1810/335033
Rights
Attribution-NonCommercial-NoDerivatives 4.0 International
Licence URL: https://creativecommons.org/licenses/by-nc-nd/4.0/
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