Collaborative research on block polymer simulations featured in Macromolecules

July 13, 2016 - Self-consistent field theory (SCFT) is the most powerful tool for predicting and understanding the phase behavior of block polymers. In a recent invited perspectives article published in Macromolecules, CEMS researchers describe a new approach that lowers the barrier towards the use of SCFT by researchers working in the field, in particular experimental groups. This includes an open-source software package, based on the code developed by Professor David Morse and his former graduate student Jian Qin (now an Assistant Professor in Chemical Engineering at Stanford University), and approaches to generate physically informed initial conditions for SCFT calculations from experimental data, which were developed by Akash Arora, a graduate student co-advised by Professor Kevin Dorfman and Professor Frank Bates, working closely with Professor Morse. The robustness of the software and approach are demonstrated through multiple examples, including the simulation of complex phases such as the Frank-Kasper σ-phase. The availability of a broadly accessible platform for SCFT, packaged into a companion website for this paper, is a key step towards realizing the goals of a Material Genome Initiative collaboration between CEMS researchers and Glenn Fredrickson’s group at UC-Santa Barbara.

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