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