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

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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)
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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 UCSBs 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. Kramers 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 RD, Nestle Research Center, Kraton
Polymers, Sandia National Labs, and Los Alamos
National Labs