Electrolyte Diffusion in Gyroidal Nanoporous Carbon

The structural properties of gyroidal
nanoporous carbon (GNC) materials
and their diffusion properties are investigated using a combination
of molecular dynamics methods. We consider nine different GNC materials
with variable pore geometry and pore size to establish that the local
curvature induced by the presence of specific carbon ring size imposes
highly specific behavior on electrolyte diffusion inside the GNC channels.
We also find that GNC materials containing carbon square and heptagon
motifs are globally more rigid and locally more flexible than GNC
materials containing octagonal rings. The most rigid GNC’s
present a faster water diffusion, indicating that the diffusion properties
can be controlled by a proper choice of gyroid size and density. The
analysis emphasizes that a fine balance between water permeation and
ionic conduction can lead to GNC materials with attractive properties
for nanofluidic applications. The impact of these findings are discussed
in terms of their ionic transport, water filtration, and energy storage
properties.