Simulating Polymer Materials with Fields Glenn H. Fredrickson, UC Santa Barbara, DMR-0603710

1. Simulating Polymer Materials with FieldsGlenn H. Fredrickson, UC Santa Barbara,DMR-0603710 Polymers are key ingredients in many soft material formulations including plastics, personal care products, and processed foods. Computer simulations of these materials are difficult, because structure is present on scales from 10-1-104 nm. We have found that the use of continuous chemical potential fields, rather than atomic coordinates, provides a powerful framework to carry out computer simulations of these “complex fluids”. These field-based simulation techniques can be used to discover fascinating structures in exciting new types of soft materials, such as the “double gyroid” structure of block copolymers shown at right. The Equilibrium Theory of Inhomogeneous Polymers (Oxford, 2006)

2. Simulating Polymer Materials with FieldsGlenn H. Fredrickson, UC Santa Barbara, DMR-0603710 Education: Four graduate students (Gus Bosse, Won Bo Lee, Tanya Chantawansri, and Erin Lennon) and four postdocs (Scott Sides, Kirill Katsov, Jay Lee and Eric Cochran) have most recently contributed to developing field-based computer simulation techniques. Gus, Tanya, and Erin are co-advised by Profs. Garcia-Cervera and Ceniceros in UCSB’s Mathematics Department. Eric has just joined Iowa State U. as an Asst. Prof. of Chemical Engineering. We also collaborate with graduate students Gila Stein, Vikram Khanna, and Alex Hexemer in Prof. Kramer’s group at UCSB on simulations relevant to their experimental projects. Outreach to Industry: We have started a consortium, the Complex Fluids Design Consortium (CFDC), to leverage the NSF support for our research and to address problems of interest to industry. Current CFDC members are: Dow Chemical, Mitsubishi Chemical, Rhodia, Arkema, General Electric R&D, Nestle Research Center, Kraton Polymers, Sandia National Labs, and Los Alamos National Labs