Connecting Solute Diffusion to Pore Morphology in Self-Assembled Triblock Copolymer Membranes

ORAL

Abstract

Block copolymers self-assemble a variety of morphologies useful as porous water-treatment membranes. A key challenge is to determine which morphologies maximize the flux of water while selectively rejecting contaminants. Here, we generate equilibrium and nonequilibrium ABC triblock copolymer morphologies using self-consistent field theory (SCFT) and use them in a kinetic Monte Carlo (kMC) model for solute diffusion. Our model excludes transport through the A-block membrane matrix, confining it to the B-block brush that expands when the sacrificial C-block is removed to establish a pore network. These effects are embedded in the SCFT and kMC workflow to examine the roles of mesoscale morphology and internal pore structure in determining solute diffusion rates in porous block copolymer membranes.

*This work was supported as part of the Center for Materials for Water and Energy Systems (M-WET), an Energy Frontier Research Center funded by the U.S. Department of Energy, Office of Science, Basic Energy Sciences under Award #DE-SC0019272. Use was made of the computational facilities administered by the Center for Scientific Computing at the CNSI and MRL (an NSF MRSEC; DMR-1720256) and purchased through NSF CNS-1725797

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Presenters

  • Anthony Cooper

    • University of California, Santa Barbara

Authors

  • Anthony Cooper

    • University of California, Santa Barbara

  • Michael Howard

    • Department of Chemical Engineering, Auburn University
    • University of Texas at Austin

  • Kris T Delaney

    • University of California, Santa Barbara

  • Sanket Kadulkar

    • University of Texas at Austin

  • Glenn H Fredrickson

    • University of California, Santa Barbara

  • Venkatraghavan Ganesan

    • University of Texas at Austin

  • Thomas M Truskett

    • University of Texas at Austin