Solving the problem of building models of crosslinked polymers: an example focussing on validation of the properties of crosslinked epoxy resins.
Hall, SA, Howlin, BJ, Hamerton, I, Baidak, A, Billaud, C and Ward, S (2012) Solving the problem of building models of crosslinked polymers: an example focussing on validation of the properties of crosslinked epoxy resins. PLoS One, 7 (8).
Available under License : See the attached licence file.
The construction of molecular models of crosslinked polymers is an area of some difficulty and considerable interest. We report here a new method of constructing these models and validate the method by modelling three epoxy systems based on the epoxy monomers bisphenol F diglycidyl ether (BFDGE) and triglycidyl-p-amino phenol (TGAP) with the curing agent diamino diphenyl sulphone (DDS). The main emphasis of the work concerns the improvement of the techniques for the molecular simulation of these epoxies and specific attention is paid towards model construction techniques, including automated model building and prediction of glass transition temperatures (T(g)). Typical models comprise some 4200-4600 atoms (ca. 120-130 monomers). In a parallel empirical study, these systems have been cast, cured and analysed by dynamic mechanical thermal analysis (DMTA) to measure T(g). Results for the three epoxy systems yield good agreement with experimental T(g) ranges of 200-220°C, 270-285°C and 285-290°C with corresponding simulated ranges of 210-230°C, 250-300°C, and 250-300°C respectively.
|Divisions :||Faculty of Engineering and Physical Sciences > Chemistry|
|Identification Number :||https://doi.org/10.1371/journal.pone.0042928|
|Additional Information :||© 2012 Stephen et al. This is an open-access article distributed under the terms of the Creative Commons Attribution License, which permits unrestricted use, distribution, and reproduction in any medium, provided the original author and source are credited.|
|Depositing User :||Symplectic Elements|
|Date Deposited :||11 Oct 2012 11:37|
|Last Modified :||23 Sep 2013 19:40|
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