Free Energy Estimation in Field-Theoretic Simulations

ORAL

Abstract

A new technique is presented for computing absolute and relative free energies of polymeric fluids in the context of field-theoretic simulations. Complex Langevin sampling is combined with a thermodynamic integration scheme to provide access to free energies of homogeneous and inhomogeneous polymer phases. The scheme utilizes a harmonic crystal reference state whose free energy can be computed analytically. The method is demonstrated in the context of the order-disorder transition of diblock copolymer melts.

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Authors

  • Glenn Fredrickson

    • UCSB - MC CAM
    • Materials Research Laboratory, University of California, Santa Barbara
    • University of California, Santa Barbara
    • Materials Research Lab, UCSB
    • Department of Chemical Engineering and the Materials Research Laboratory, University of California, Santa Barbara
    • UCSB, USA
    • UC Santa Barbara
    • UCSB

  • Erin Lennon

    • UC Santa Barbara

  • Kirill Katsov

    • UC Santa Barbara