Activated carbon efficient atomistic model construction that depicts experimentally-determined characteristics

Construction of large-scale atomistic representations of activated carbon aids exploration of structure–property relationships. The construction approaches for existing structures are limited in the control over the distribution of structural features. Here, an initial atomistic representation of a lignite-based activated carbon was constructed using a construction strategy that allows control over the distributions of stacking, degree of orientation, and pore size. Fringe3D was used to produce a collection of 42 molecules within 25 stacks comprised of graphene sheets with control over their length, orientation, and stack height. Vol3D populated the specified 100 × 100 × 100 Å cuboid volume with an assumed Gaussian distribution of stack width, without changing orientation and thus retaining regional organization. Eight of these were combined to create a large-scale structure. The pore size distribution was captured due to smaller microporosity caused by packing inefficiencies of the stacks and by inclusion of additional desired porosity. To demonstrate the control over the extent of curvature, three 200 × 200 × 200 Å structures overall were constructed with varying extent of curvature. The construction protocols were efficient producing large-scale structures (∼330,000 atoms) constructed far more rapidly than traditional strategies using a personal computer.