Coherent States Field Theory for Supramolecular Polymer Physics

ORAL

Abstract

Supramolecular polymers contain reversibly bonding functional groups that can combine to generate supramolecular species. Telechelics, for example, are di-end-functional polymers that link to form species of arbitrary lengths, while polymers containing three or more bonding groups can combine to generate networks of complex and varied topologies. Polymer field theory provides a formally exact platform for efficient simulation of dense melts of high molecular weight polymers. However, the traditional formulation based on auxiliary chemical potential fields is challenging to apply to supramolecular polymers: explicit identification and correct weighting of contributions from each molecular species present in the reaction-product ensemble is required. Here we demonstrate that an alternative field-theoretic framework resembling the coherent-states (CS) formulation of quantum field theory provides a more natural and efficient method for building supramolecular polymer models: all reaction products, including loops, are automatically enumerated and correctly weighted. In addition to providing analytic analyses, we demonstrate the ability to simulate the resulting CS field theory with approximation-free complex Langevin sampling techniques.

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Presenters

  • Kris Delaney

    Univ of California - Santa Barbara, UC Santa Barbara, Materials Research Laboratory, Univ of California - Santa Barbara, Materials Research Laboratory, University of California, University of California - Santa Barbara, Materials Research Laboratory and Department of Chemical Engineering and Materials, University of California, Santa Barbara

Authors

  • Kris Delaney

    Univ of California - Santa Barbara, UC Santa Barbara, Materials Research Laboratory, Univ of California - Santa Barbara, Materials Research Laboratory, University of California, University of California - Santa Barbara, Materials Research Laboratory and Department of Chemical Engineering and Materials, University of California, Santa Barbara

  • Glenn Fredrickson

    Univ of California - Santa Barbara, UC Santa Barbara, Materials Research Laboratory, UC Santa Barbara, Chemical Engineering, Univ of California - Santa Barbara, Chemical Engineering, Materials, and Materials Research Laboratory, University of California, University of California - Santa Barbara, Materials Research Laboratory and Department of Chemical Engineering and Materials, University of California, Santa Barbara