Case Studies

Simulation of crosslinked Epoxy resin

Curing reaction of Epoxy resin is simulated using the functions of J-OCTA. Bisphenol A epoxy resin and ethylenediamine are target molecules.


Fig1.modeling of molecules by using J-OCTA (left=EP, right=ethylenediamine)
Fig1.modeling of molecules by using J-OCTA
(left=EP, right=ethylenediamine)
Fig2.Simulation of crosslinking reaction
Fig2.Simulation of crosslinking reaction
Animation

For the obtained crosslinked structure, glass transition temperature (Tg) is evaluated by using the function which is in the J-OCTA Case Studies Database. In this study, glass transition temperatures were calculated for the structures with crosslink densities of 29%, 50%, and 80%.


Fig3-a.Specific volume at each temperature (29%)
Enlarged image
Fig3-a.Specific volume at each temperature (50%)
Enlarged image
Fig3-a.Specific volume at each temperature
(left=29%,right=50%)
Fig3-b.Specific volume at each temperature (80%)
Enlarged image
Fig3-b.Specific volume at each temperature (80%)

Specific volume was calculated at each temperature, the relationship was linearly approximated for the low-temperature and high-temperature sides, and the glass transition temperature was found from the point of intersection between the two approximations.
Fig. 3 shows the results in the range from 150 [K] to 600 [K].


Fig4.Tg at each crosslink density
Fig4.Tg at each crosslink density

Only 3 crosslink densities were used in this study, but the results show that glass transition temperature increases as crosslink density increases.






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