Simulation of crosslinked Epoxy resin
22
Jul
| 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)
|
|
 |
|
| 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%. | |
 Enlarged image |
 Enlarged image |
| Fig3-a.Specific volume at each temperature (left=29%,right=50%) |
|
 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 | |
| Only 3 crosslink densities were used in this study, but the results show that glass transition temperature increases as crosslink density increases. | |