![]() ![]() In a parallel empirical study, these systems have been cast, cured and analysed by dynamic mechanical thermal analysis (DMTA) to measure T g. ![]() Typical models comprise some 4200–4600 atoms ( ca. ![]() 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). 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 construction of molecular models of crosslinked polymers is an area of some difficulty and considerable interest. ![]()
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