Hybrid Particle-Field Simulations of Polymer Nanocomposites

Scott W. Sides, Bumjoon J. Kim, Edward J. Kramer, and Glenn H. Fredrickson
Phys. Rev. Lett. 96, 250601 – Published 27 June 2006

Abstract

We present a theoretical framework and computer simulation methodology for investigating the equilibrium structure and properties of mesostructured polymeric fluids with embedded colloids or nanoparticles. The method is based on a field-theoretic description of the fluid in which particle coordinates and chemical potential field variables are simultaneously updated. The fluid model can contain polymers of arbitrary chemical and architectural complexity, along with particles of all shapes, sizes, and surface treatments. Simulation results are compared with experiments conducted on polystyrene (PS)-functionalized Au nanoparticles in a PS-P2VP diblock copolymer melt.

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  • Received 18 April 2006

DOI:https://doi.org/10.1103/PhysRevLett.96.250601

©2006 American Physical Society

Authors & Affiliations

Scott W. Sides1, Bumjoon J. Kim2, Edward J. Kramer2, and Glenn H. Fredrickson2

  • 1Tech-X Corporation, Boulder, Colorado 80305, USA
  • 2Departments of Chemical Engineering and Materials and Materials Research Laboratory, University of California, Santa Barbara, California 93106, USA

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Vol. 96, Iss. 25 — 30 June 2006

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