Summary of the meeting with Dr. Jacob on 10/23

Crystallinity and Orientation

• Dr. Jacob recommended the approach suggested by Dr. Kalidindi
  • Find vector across 4 adjacent atoms, and compare that to the average vector of all the chains within a voxel
  • Suggested performing a 3D orientation (3D Herman’s) to get a more complete idea of the orientation (Herman’s may calculate unaligned lamella as aligned)
• Crystallinity is typically defined as 8 monomers (best resolution from x-ray)
• The crystals could break up but more likely they are simply shifting and translating
• In these simulations we expect the crystallinity to increase with time
• Orientation increases with tension (polymer in tension will become more crystalline)
• In the simulation, stretching is just a crystalline extension, there is no shearing for the simulation (therefore crystallinity will not drop)

Files

• The aniso files are likely okay to use until the point of “necking”
• He will try to see if Xin will give up all timesteps for pe400tilt6l

Dr. Jacob thinks that an investigation of 3-pt corellations would be interesting and is something that has not been done before.