“…16 Regarding the epoxy systems investigated by molecular simulations, the most extensive research effort was found in resins resulting from the cross-linking between the diglycidyl ether of bisphenol F (DGEBF) and diethyl toluenediamine (DETDA), 9,11,12,17,18 triethylenetetramine (TETA) 10,19−21 or diethylenetriamine (DETA), 22 especially in the fields of modern aeronautics. The cross-linking of the diglycidyl ether of bisphenol A (DGEBA) resin was also widely studied with different hardeners, such as isophorone diamine (IPDA), 23−25 trimethylene glycol di-p-aminobenzoate (TMAB), 26 diethyltoluenediamine (DETDA), 4,27−29 triethylenetetramine (TETA), 27 ethylenediamine (EDA), 7 diaminodiphenyl sulfone (DDS), 30 methylenedianiline (MDA), 31 poly(oxopropylene) diamines (POP), 16,32,33 4,4′-methylenebis(cyclohexylamine) (MCA), 33 diethylenetriamine (DETA), 13,34−36 Through this, an evaluation of the performance and the reliability of general atomistic force fields and the capacity of simulation methods to reproduce the thermomechanical properties of these resins is carried out. Indeed, predicting the physical, mechanical, and thermodynamic properties of resins by using full atomistic models remains challenging because of the complexity of the interactions involved and the algorithm needed to post-treat the data.…”