Sunday, November 4, 2007
6bg

Simulations of Polymer Self-Assembly Using Field Theoretic Techniques

Erin Lennon, Chemical Engineering, University of California, Santa Barbara, Engr. II, Room 3357, UCSB, Santa Barbara, CA 93106-5080 and Glenn H. Fredrickson, Chemical Engineering and Materials, University of California, Santa Barbara, Engr. II, Room 3357, UCSB, Santa Barbara, CA 93106-5080.

Modeling the self-assembly of polymeric systems is vital to understanding their properties and creating novel materials. For example, by varying the molecular weight and composition of various block copolymers, one can form a host of structures that exhibit features on multiple scales---domains on the micron scale and interfaces of only a few nanometers.

One method that has proven useful for modeling these systems is a field-theoretic approach. This technique has been used successfully to study many models in which an additional mean-field approximation is imposed. However, to study fluctuation-dependent phenomena, one must use the full field theory which has thus far proven computationally intractable. The work presented here demonstrates how the use of advanced numerical techniques and appropriate thermodynamic integration methods can allow the practical study of complex polymeric systems.