Multiscale simulation of complex coacervates

ORAL

Abstract

Aqueous solutions of polymers having opposite charge can separate into a coacervate phase and a supernatant water phase.The conditions leading to such behavior, including chain lenght, ionization fraction, ionic strength, molecular structure, and temperature are poorly understood. Though thermodynamic models of this phase separation exist, they offer little descriptive power for the mechanism of complex coacervation, and the internal structure of the coacervate and precipitate phases. Here we use atomic-level and coarse-grained representations of polypeptides to study features of the phase diagram, scaling relations, and microstructure of complex coacervates, comparing results to experimental data and model calculations.

–

Authors

  • Kyle Q. Hoffmann

    • Inistitute for Molecular Engineering, University of Chicago

  • Jonathan K. Whitmer

    • Materials Science Division, Argonne National Laboratory

  • Jian Qin

    • Inistitute for Molecular Engineering, University of Chicago

  • Dimitris Priftis

    • Inistitute for Molecular Engineering, University of Chicago
    • Institute for Molecular Engineering, U. Chicago
    • University of Chicago

  • Sarah Perry

    • Inistitute for Molecular Engineering, University of Chicago
    • Institute for Molecular Engineering, U. Chicago
    • University of Chicago

  • Lorraine Leon

    • Inistitute for Molecular Engineering, University of Chicago
    • Institute for Molecular Engineering, U. Chicago
    • University of Chicago

  • Matthew Kade

    • Inistitute for Molecular Engineering, University of Chicago
    • University of Chicago

  • Matthew Tirrell

    • Inistitute for Molecular Engineering, University of Chicago
    • Institute for Molecular Engineering, U. Chicago
    • University of Chicago

  • Juan J. de Pablo

    • Inistitute for Molecular Engineering, University of Chicago
    • Institute for Molecular Engineering, U. Chicago
    • Institute for Molecular Engineering, University of Chicago
    • University of Chicago
    • The University of Chicago and Argonne National Laboratory
    • Institute for Molecular Engineering, The University of Chicago