Ontology highlight
ABSTRACT:
SUBMITTER: Crawford AO
PROVIDER: S-EPMC3435312 | biostudies-literature | 2012
REPOSITORIES: biostudies-literature
PloS one 20120906 9
Modification of polymer properties by blending is a common practice in the polymer industry. We report here a study of blends of cyanurate polymers by molecular modelling that shows that the final experimentally determined properties can be predicted from first principles modelling to a good degree of accuracy. There is always a compromise between simulation length, accuracy and speed of prediction. A comparison of simulation times shows that 125ps of molecular dynamics simulation at each temper ...[more]