Chemical formula of PFSA 1100 (, ).
(a) Atom typing assignment of dry PFSA repeat unit, (b) partial charge assignment of “dry” PFSA repeat unit, (c) partial charges of ionized sulfonic group for which was set at 0.41, and (d) atom typing and partial charge for water and hydronium.
(Color online) Sketch of the coarse-graining strategy employed in the mesoscale simulation.
The evolution of the , , and bead order parameters in simulations as the water concentration is increased.
Contour plots of water density in a two-dimensional (2D) cross section at increasing water contents.
(Color online) The contour plots at for an cross section of (a) , (b) , (c) , and (d) the combined phases showing the side chain density surrounding the water phase.
(Color online) 3D perspective view of the -bead isosurfaces .
(a) Order parameter for after simulated dehydration from to and (b) contour plot of water densities in a 2D cross section for and .
The free energy density of the phase-segregated morphology derived by dehydration is lower than the free energy of the more homogeneous structure obtained from a single simulation.
(a) Simulated scattering intensity for different water contents and (b) measured normalized neutron scattering intensities from PFSA 1100 for and .
Comparison of the values with an increasing water content from the simulation to the results from Fig. 8 of Ref. 58 determined from SANS.
Comparison of solubility values for the three beads used in the simulation.
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