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.
■ INTRODUCTIONMathematically, a gyroid adopts a cubic structure that can be described by Schoen's G surface, i.e., a triply periodic minimal surface that divides space into two equally sized, noninteracting volumes. 1 Gyroidal mesoporous carbon (GMC) materials with tunable pore size have been recently synthesized and characterized. 2 They present a high three-dimensionally connected porosity and therefore a high pore accessibility at the micrometer length scale. In addition, GMC materials can be chemically modified to form core−shell nanocomposites. 3 They can also be assembled using materials other than carbon, 4 thereby offering versatile opportunities for a range of energy related applications. At the nanoscale, numerous porous carbon materials have shown a tremendous potential for applications in a number of fields such as energy storage, supercapacitors, or water filtration. For example, graphene oxide framework (GOF) materials with large pore size, pore volume, and high accessible surface area can be used for gas storage, catalytic support, and energy storage. 5,6 Moreover, mesoporous as well as nanoporous carbon materials have shown great properties for supercapacitor applications depending on pore shapes. 7−9 Finally, carbon nanotubes, 10−12 nanoporous graphene, 13,14 graphyne, 15,16 graphene oxide, 17 or GOFs 18,19 have been tested as semipermeable membranes for water filtration, showing attractive performance in terms of water permeability and ion rejection.Here we introduce a new type of nanopores and membranes built from gyroid surfaces decorated with single-layer carbon materials. These gyroidal nanoporous carbon (GNC) materials are monolayer equivalent to GMC materials but with pores exhibiting nanometer-scale features. First-principles calculations of the electronic properties of specific GNC structures were recently performed to demonstrate that GNC materials have tunable electronic properties depending on their density. 20,21 However, there have been no ...