A02 Statistical mechanical description of polymer crystallization: theory and simulation

Stepanow/Paul

Although this sub-project did provide important insight into the physics of ordering transitions of semiflexible chains which help to interpret, e.g., the results obtained in the experimental sub-project B03, the original goal of the numerical work in this project seemed out of reach. We therefore decided to
change the approach of our numerical studies of polymer crystallization and go back to the study of single chain behavior using the SAMC method. The algorithmic developments achieved in the collaboration of A02 and A07 made it possible to now address single-chain crystallization for a chemically realistic model of polyethylene. As the numerical work on the crystallization of polymers and the numerical work on the structure formation and aggregation of proteins was be based on the same algorithmic approach, we decided to transfer the numerical work of A02 to project A07 and discontinue project A02.
The description of the numerical work planned for the study of polymer crystallization  can therefore be found in the description of project A07.

Highlighted Publications:

1. 1. V. A. Ivanov, A. S. Rodionova, J. A. Martemyanova, M. R. Stukan, M. Müller, W. Paul, and K. Binder , Conformational Properties of Semiflexible Chains at Nematic Ordering Transitions in Thin Films: A Monte Carlo Simulation. Macromolecules 47, 1206 (2014) 
      
      
      
   2. S. Stepanow, Kinetic mechanism of chain folding in polymer crystallization Phys. Rev. E 90, 32601 (2014) 
      
      
      
      
   3. V A Ivanov, A S Rodionova, J A Martemyanova, M R Stukan, M Mueller, W Paul, and K Binder, Wall-Induced Orientational Order in Athermal Semidilute Solutions of Semiflexible Polymers: Monte Carlo Simulations of a Lattice ModelJ. Chem. Phys. 138, 234903 (2013) 

Other publications of this group: