The innovation engine for new materials

Aine Byrne

University: 

Trinity College Dublin, Ireland

Major: 

Theoretical Physics

Mentor(s): 

Sean Paradiso

Faculty Sponsor(s): 

Glenn Fredrickson

Faculty Sponsor's Department: 

Materials

Project Title: 

COMPUTER SIMULATIONS OF DIBLOCK COPOLYMER BRUSHES

Project Description: 

Diblock copolymer brushes have attracted a lot of attention in recent years due to their ability to change phase with subtle changes to their surrounding environment. Traditionally, polymer brushes are grafted uniformly to a supporting substrate, which allows for two types of nano-scale structures to form: lines and dots packed on a hexagonal lattice. Our research focuses on manipulating the grafting patterns, by introducing edge and corner frustrations, to encourage the formation of new structures. Currently, we are studying the equilibrium structures for brushes grown from isolated lines and crosses instead of uniformly across the substrate. Using self-consistent field theory simulations these brushes were examined under various conditions, in order to advise experimentalists on where micro-phase separation may occur. Analysis of the straight line grafting pattern has shown that increasing the length of the line does not increase the maximum grafting density for micro-phase separation to occur, however the strength of the interactions between the two polymers and between the polymers and the solvent does. In addition, we found that when we place these lines in close proximity, the non-grafted chains stretch to bridge the gap between them. Initial studies of the cross-shaped grafting area have shown interesting micro-phase morphologies, but work is still ongoing and we are hoping to find conditions for which we can observe bridging effects of tethered chains over the square non-grafted regions.