ICB Project Leader Glenn Fredrickson leads industry and academia in complex polymer simulation

Wednesday, February 7, 2018

Glenn H. Fredrickson, an ICB Project Leader and professor of UCSB’s Department of Chemical Engineering and Materials Research Laboratory, researches new ways to simulate the structures soft materials, like polymers and complex liquids, for use in plastics and consumer goods. This involves studying the chemical structure of the monomers and other building blocks that help make up polymers.

Historically, materials researchers would study polymer structures by using molecular dynamic simulations and classical mechanics about particle assembly to model polymer structures at the particle level. This limited researchers’ ability to study more complex, dense polymer structures.

As Fredrickson stated, “It’s easy to do a molecular simulation of a small, relatively simple molecule like water, but when you have a highly concentrated assembly of polymers, the constituent parts barely move, and you end up being limited by the time scale of the simulation you can run.” He continued, “In most cases, even with massive computer resources, it’s not possible to run simulations long enough to bring such a system to an equilibrium state in which the material structure is established and properties don’t change.”

Fredrickson envisioned a more efficient way. He and his collaborators developed a computer simulation that converts models for particles into models for continuous fields. Termed “field-theoretic simulation” (FTS), it enables researchers to model dense polymer systems and to move the fields around. This allows researchers access to large, complex materials structures difficult to study on the particle level.

Further, FTS aids in the research and development of polymer self-assembly and directed self-assembly on the nanometer and micron scale, which has applications in advanced lithography. Companies like Intel and Samsung utilize these tools to create stronger semiconductor devices for use in microprocessors.

Pioneering this tool has granted Fredrickson and collaborators recognition in academia and industry alike. In recent years, Fredrickson has received the Materials Research Society’s Materials Theory Award as well as the American Institute of Chemical Engineers William H. Walker Award for Excellence in Contributions to Chemical Engineering Literature.

Fredrickson has been an ICB Project Leader for nine years and has 11 publications involving field-theoretic simulation funded in part by ICB. Read more about this research in The UCSB Current.