AI Article Synopsis
- The study simulates the structure and solvent diffusion of amphiphilic polymer membranes using dissipative particle dynamics (DPD), focusing on their hydrophilic pore morphology and how solvent interacts within this setup.
- Five different polymer designs with varying side chain architectures (symmetric and asymmetric branching) are analyzed, revealing that more symmetrical side chains improve hydrophilic pore connectivity and enhance water transport.
- The research indicates that the architecture of side chains directly affects the movement of water and protons in the membranes, suggesting that optimizing side chain designs can enhance the conductivity of these materials.
Article Abstract
The hydrophilic pore morphology and solvent diffusion within model (amphiphilic) polymer membranes are simulated by dissipative particle dynamics (DPD). The polymers are composed of a backbone of 18 covalently bonded A beads to which at regular intervals side chains are attached. The side chains are composed of linear Ap chains (i.e., -A1-A2…Ap) from which two branches, [AsC] and [ArC], split off (s ≤ r). C beads serve as functionalized hydrophilic pendent sites. The branch lengths (s + 1 and r + 1) are varied. Five repeat unit designs (with general formula A3[Ap[AsC][ArC]]) are considered: A2[A3C][A3C] (symmetric branching), A2[A2C][A4C], A2[AC][A5C], A2[C][A6C] (highly asymmetric branching), and A4[AC][A3C]. The distribution of water (W) and W diffusion through nanophase segregated hydrophilic pores is studied. For similar primary length p, an increase in side chain symmetry favors hydrophilic pore connectivity and long-range water transport. C beads located on the longer [ArC] branches reveal the highest C bead mobility and are more strongly associated with water than the C beads on the shorter [AsC] branches. The connectivity of hydrophilic (W and W + C) phases through mapped replica of selected snapshots obtained from Monte Carlo tracer diffusion simulations is in line with trends found from the W bead diffusivities during DPD simulations. The diffusive pathways for protons (H+) in proton exchange membranes and for hydronium (OH-) in anion exchange membranes are the same as for solvents. Therefore, control of the side chain architecture is an interesting design parameter for optimizing membrane conductivities.
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