Hierarchical Multiscale Modelling of Semi-crystlline Polymers

Multiscale models to investigate the interphase region

My PhD work focused on developing a hierarchical multiscale model to properly represent semi-crystalline polymer composites. Our approach begins with a coarse-grained polymer simulation, where we can model both homo- and heterogenous crystallization. These provide us references for calibration with experimental results, with the latter important for our understanding of the interphase region. From here, we developed pothos and mdvoro to convert the CG control volumes into finite element representative volumes, where they may be subjected to continuum mechanics.

Molecularly Imprinted Polymers

Coarse-graining MIPs for multiscale applications

Simplifying MIP screening through the use of coarse-graining and pseudo polymerization allows for higher throughputs and increased coverage of the target proteins and epitopes. Using a multiscale approach, we are able to develop control volumes representative of binded and unbinded MIP sites, providing insight into the selectivity, specificity, and something of the site and its performance as a sensor.