Systematic Coarse Graining of a High-Performance Polyimide
Sudharsan Pandiyan, Priya V. Parandekar, Om Prakash, Thomas K. Tsotsis and Sumit Basu
Article first published online: 19 JUN 2015 | DOI: 10.1002/mats.201500009
The figure shows three mapping schemes of molecular fragments in the backbone of the commercial polyimide HFPE-30. A coarse-grained representation with large number of beads is necessary to predict static and configurational properties. However, with smaller number of beads and an appropriate amount of friction on the beads, we are able to predict glass transition temperature and stress–strain response.