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Mesoscale simulation of morphology in hydrated perfluorosulfonic acid membranes
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Image of FIG. 1.
FIG. 1.

Chemical formula of PFSA 1100 (, ).

Image of FIG. 2.
FIG. 2.

(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.

Image of FIG. 3.
FIG. 3.

(Color online) Sketch of the coarse-graining strategy employed in the mesoscale simulation.

Image of FIG. 4.
FIG. 4.

The evolution of the , , and bead order parameters in simulations as the water concentration is increased.

Image of FIG. 5.
FIG. 5.

Contour plots of water density in a two-dimensional (2D) cross section at increasing water contents.

Image of FIG. 6.
FIG. 6.

(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.

Image of FIG. 7.
FIG. 7.

(Color online) 3D perspective view of the -bead isosurfaces .

Image of FIG. 8.
FIG. 8.

(a) Order parameter for after simulated dehydration from to and (b) contour plot of water densities in a 2D cross section for and .

Image of FIG. 9.
FIG. 9.

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.

Image of FIG. 10.
FIG. 10.

(a) Simulated scattering intensity for different water contents and (b) measured normalized neutron scattering intensities from PFSA 1100 for and .

Image of FIG. 11.
FIG. 11.

Comparison of the values with an increasing water content from the simulation to the results from Fig. 8 of Ref. 58 determined from SANS.


Generic image for table
Table I.

Comparison of solubility values for the three beads used in the simulation.


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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Mesoscale simulation of morphology in hydrated perfluorosulfonic acid membranes