Abstract:

A method is described for de novo prediction of the self-assembly and phase behavior of polymer melt or solution formulations without any experimental input. The technique employs all-atom molecular dynamics simulations of small systems containing oligomeric fragments of the polymers to obtain equilibrated reference data. Relative entropy methods developed by the group of M. S. Shell are then used to best fit a coarse-grained (CG) bead-spring model of the oligomeric fluid with Gaussian soft-core, non-bonded interactions. The resulting CG model is analytically converted to a statistical field theory using Hubbard-Stratonovich transforms, enabling the application of field-theoretic simulation methods to efficiently assess structure and thermodynamics of the original polymeric formulation at the mesoscale. A few examples of executing this workflow are provided, in both aqueous and oil-based formulations, showing promising agreement between computational prediction and experiment.

Biography:

Glenn Fredrickson obtained a B.S. degree in Chemical Engineering from the University of Florida and a Ph.D. degree from Stanford University in the same discipline. He subsequently joined AT&T Bell Laboratories, where he was named Distinguished Member of the Technical Staff. In 1990 Fredrickson moved to the University of California at Santa Barbara (UCSB), joining the faculties of the Chemical Engineering and Materials Departments. He is currently a Distinguished Professor at UCSB and holds the Mitsubishi Chemical Endowed Chair in Functional Materials. To date, Fredrickson has authored over 440 publications that have garnered more than 64,000 citations. His research broadly relates to the statistical mechanics of soft materials, including polymers, colloids, and glasses. A recent theme involves the development of field-theoretic computer simulation techniques for the design of nanostructured soft materials and fundamental studies of quantum fluids and magnets. Fredrickson’s honors include the Polymer Physics Prize of the American Physical Society, the Cooperative Research Award in Polymer Science and Engineering of the American Chemical Society, the Alpha Chi Sigma and Walker Awards of the American Institute of Chemical Engineers, the Materials Theory Award of the Materials Research Society, and the Collaboration Success Award of the Council for Chemical Research. He is an elected member of the American Academy of Arts & Sciences, the American Association for the Advancement of Science, the National Academy of Sciences, and the National Academy of Engineering. Fredrickson has advised a broad range of companies in areas related to chemical and soft material science and technology. He also held various management positions with Mitsubishi Chemical Group Corporation (MCG) and its precursor, Mitsubishi Chemical Holdings Corporation (MCHC), including as Chief Technology Officer and Managing Corporate Executive Officer of the R&D Strategy Office of MCHC. Fredrickson served as a member of MCHC and MCG’s Board of Directors over the period 2014-2024.