Figure 1.
Structures of chemicals used in this work.
Table 1.
Chemicals used in this work.
Table 2.
Epoxy formulations used in simulations and castings in this work.
Figure 2.
Schematic showing cure schedule used for all epoxy formulations.
Table 3.
Epoxy systems used in this work.
Figure 3.
Reaction mechanism showing formation of BFDGE monomer and dimer.
Figure 4.
Schematic showing flow diagram for operation of automatic cure program.
Figure 5.
Comparison of different cure times and the degree of cure achieved.
Figure 6.
Interatomic distance between nitrogen and carbon that will be used for the new bond in automatic cure.
Figure 7.
Plot of polymer conversion vs. elapsed dynamics time for the three epoxy models.
Figure 8.
Example plot of Density vs. temperature, showing Tg and how the hinged line is fitted to data points.
Table 4.
Simulation temperature ranges for the three epoxies.
Figure 9.
Example showing how ellipse aspect ratios are linked to error bars and radii are linked to geometry of best fit line.
Figure 10.
Experimental DMTA data for the three cured epoxy resins.
Figure 11.
MD simulation for Epoxy 1 showing (A) raw data and (B) group data, experimental Tg superimposed in blue and prediction in red.
Figure 12.
MD simulation for Epoxy 2 showing (A) raw data and (B) group data, experimental Tg superimposed in blue and prediction in red.
Figure 13.
MD simulation for Epoxy 3 showing (A) raw data and (B) group data, experimental Tg superimposed in blue and prediction in red.