Dear friends,

I have one question which is confusing me for a long time.

Is it possible for the polymer segments enclosed in an amorphous cell to align into regular structure locally by annealing? In my simulation, I enclosed three polycaprolactone chains in an amorphous cell. After annealing treatment (forcite), I found discontinuous specific volume over the temperature range from 330 to 340 K, which was in good agreement with the melting point of actual polycaprolactone. In addition, I also detected intense peaks in simulated X-ray diffraction patterns of the packing model below 330 K. These results indicate that the polymer chains are semicrystalline!  I feel this is weird cuz as the name amorphous suggests, the packing model should be amorphous without any crystalline region.

I would be greatly appreciated if anyone can help me!

Best regards,

Leon