Many researchers assumed the polymer atoms to be fixed during the pullout simulation. This assumption will not be suitable for example in different cases including the pullout of curved or chemically Functionalized carbon nanotubes. During the pullout simulation, the system volume and total potential energy keep changing.
Georgios G. Vogiatzis
Dear Ahmed,
I would opt for the constant pressure ensemble. In that way, pulling out the CNT and creating a cavity behind will not affect your polymeric matrix. The cavity should "close" afterwards (by reducing the total volume of the box) preserving the density of the polymer.
Best regards
1 votes
0 thanks
- Badges
- Science topic
- Similar topics
- Physical Sciences
- Materials Science
- Materials
- Composites
More Ahmed R. Alian's questions See All
Similar questions and discussions