In silico study of bio-based epoxy precursors for sustainable and renewable thermosets

B Demir, POLYMER, 191, 122253 (2020).

DOI: 10.1016/j.polymer.2020.122253

A computational approach was developed to examine thermo-mechanical properties of experimentally investigated bio-based precursors for making sustainable resins. Molecular dynamics simulations were utilised to generate and test resin samples. Divanillyl alcohol derived epoxy monomers with different functionalities, diglycidylether of divanillyl alcohol (DiGEDVA), triglycidylether of divanillyl alcohol (TriGEDVA), and tetraglycidyl of divanillyl alcohol (TetraGEDVA) cross-linked with cyclo-aliphatic diamine (IPDA) were used to generate three-dimensional polymer networks. Influence of the functionality of bio-derived epoxy monomer on the network formation was investigated. The thermal properties such as glass transition temperature and coefficients of linear thermal expansion were predicted. In addition, the mechanical performance of the resins was evaluated by testing the cross-linked resins under tensile and shear deformation. Young's and shear moduli were predicted and explained based on the network analysis (e.g. the percentage of monomers partly reacted or completely reacted). Here, a completely reproducible and reliable computational protocol is provided to design, test and tune bio-based epoxy monomers for future's sustainable thermoset polymers.

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