Tunable mechanics and efficient transport in multilayer gyroidal carbons

Understanding and controlling the mechanical properties and molecular self-diffusion in multilayer gyroidal carbons are essential for the design of high-performance porous materials capable of withstanding mechanical stress. We constructed theoretical models of gyroidal carbons with 1-4 graphene-like layers and analysed their structural and mechanical properties, together with the self-diffusion of n -hexane confined within the pore network. As the pore size decreases with increasing number of layers from 1.88 nm (single-layer) to 0.86 nm (four-layer), the mechanical stiffness increases nearly linearly, with bulk (36-125 GPa), shear (17-61 GPa), and Young’s (45-145 GPa) moduli. The self-diffusion coefficient of n -hexane at 298 K decreases from 2.1 × 10 -9 m 2 /s in the single-layer structure to 0.9 × 10 -9 m 2 /s in the four-layer structure, indicating reduced molecular mobility with decreasing accessible pore volume. These results highlight multilayer gyroidal carbons as robust porous architectures for applications in lubrication, microfluidic transport, and mechanically demanding environments.