Rapid screening of nanopore candidates in nanoporous single-layer graphene for selective separations using molecular visualization and interatomic potentials

Nanoporous single-layer graphene is promising as an ideal membrane because of its extreme thinness, chemical resistance, and mechanical strength, provided that selective nanopores are successfully incorporated. However, screening understanding the transport characteristics large number possible pores in limited by high computational requirements molecular dynamics (MD) simulations difficulty experimentally characterizing known structures. MD cannot readily simulate encountered actual membranes to predict transport, given huge variety pores, it hard narrow down which simulate. Here, we report alternative routes rapidly screen molecules with negligible requirement shortlist nanopore candidates. Through 3D representation visualization pores’ molecules’ atoms their van der Waals radii using open-source software, could identify suitable C-passivated for both gas- liquid-phase separation while accounting pore molecule shapes. The method was validated reported literature applied study mass behavior across a distribution nanopores. We also designed second accounts Lennard-Jones electrostatic interactions between non-C-passivated gas separations. Overall, these methods can reduce speed up identification subsequent detailed guide experimental design interpretation measurements nanoporous atomically thin membranes.