%0 Journal Article
%T Solving the Problem of Building Models of Crosslinked Polymers: An Example Focussing on Validation of the Properties of Crosslinked Epoxy Resins
%A Stephen A. Hall
%A Brendan J Howlin
%A Ian Hamerton
%A Alex Baidak
%A Claude Billaud
%A Steven Ward
%J PLOS ONE
%D 2012
%I Public Library of Science (PLoS)
%R 10.1371/journal.pone.0042928
%X 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 (Tg). Typical models comprise some 4200每4600 atoms (ca. 120每130 monomers). In a parallel empirical study, these systems have been cast, cured and analysed by dynamic mechanical thermal analysis (DMTA) to measure Tg. Results for the three epoxy systems yield good agreement with experimental Tg ranges of 200每220∼C, 270每285∼C and 285每290∼C with corresponding simulated ranges of 210每230∼C, 250每300∼C, and 250每300∼C respectively.
%U http://www.plosone.org/article/info%3Adoi%2F10.1371%2Fjournal.pone.0042928