The development and testing of coarse-grained simulations approaches to modelling crystallization in polymer melts and the influence of additives on local order and physical properties

Aims:

• Design a representative coarse-grained model that can be used to study crystallization in a polymer melt.

• Design representative coarse-grained models of simple additives, which can be used (in combination with the polymer model)
to study the influence of additives on crystal growth.

• Design a coarse-grained model of a block copolymer system in which crystallization occurs in confined domains.

• Investigate the use of accelerated simulation methodologies to speed-up the process of crystallization within a simulation.

• Develop methods to calculate physical properties of partially crystalline polymers, which could be directly connected to experimental
measurements.

• Make and test theoretical predictions of the differences additives have on the crystallization nucleation process, through (for example)
predictions of changes in the chemical potential of the liquid melt prior to crystallization, leading to differences in the barrier to
nucleation of a critical nucleus.

• Make and test predictions of how crystallization is influenced by properties such as flow.

• Make test predictions for how mechanical properties of a polymer can be changed by changing the nature of crystallization within the
polymer.