Introduction

Set up a clean working directory and pull the example YAML:

$ mkdir my_dfa_fde
$ cd my_dfa_fde
$ htpolynet fetch-example 4
Fetched 4-dfda-fde-epoxy-thermoset.yaml  (run with: htpolynet run 4-dfda-fde-epoxy-thermoset.yaml)
$ ls
4-dfda-fde-epoxy-thermoset.yaml

As with the earlier examples this is a single self-contained YAML. Both FDE and DFA are generated from SMILES with atom-mapping at the start of the run; no shell-script prep needed.

The cure mechanism is identical to example 3:

• The two primary amines of DFA each donate an H to an opened oxirane on FDE, forming a secondary amine and a pendant hydroxyl.

• Each secondary amine can react once more (slowly) to form a tertiary amine.

• Any FDE oxirane that remains unreacted gets its three-membered C–O–C ring re-formed by a cap reaction.

What is new is the chemistry of the backbone: instead of the bisphenol-A diphenyl scaffold (DGEBA) or the bicyclohexyl-methane scaffold (PACM), both species here are anchored on furan rings. FDE has one furan ring attached to a tertiary amine bearing two opened-oxirane arms; DFA has two furan rings joined by a central methylene, with a furfurylmethylamine on each.

The monomer page walks through the SMILES.