Identifying the ODT in simulations of diblock copolymers using metadynamics

ORAL

Abstract

We propose a novel approach based on the structure factor as an order parameter and metadynamics as a free-energy technique to precisely locate the order-disorder transition in melts of symmetric diblock copolymers, which is flucutation-induced first-order. We are able to directly measure the height of the free energy barrier separating the disordered and the ordered phase. We quantify finite size effects on the free energy minima and barrier.

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Authors

  • Jens Glaser

    Dept. of Chemical Engineering and Materials Science, University of Minnesota, University of Minnesota, Dept. of Chemical Engineering and Materials Science, University of Minnesota, Minneapolis

  • David Morse

    Dept. of Chemical Engineering and Materials Science, University of Minnesota, University of Minnesota, Dept. of Chemical Engineering and Materials Science, University of Minnesota, Minneapolis