posted on 2024-02-26, 21:31authored byPiotr Kowalczyk, Sylwester Furmaniak, Alexander V. Neimark, Andrzej Burian, Artur P. Terzyk
Triply periodic minimal surfaces (TPMS) inspired by nature serve as a foundation
for developing novel nanomaterials, such as templated silicas, graphene
sponges, and schwarzites, with customizable optical, poroelastic,
adsorptive, catalytic, and other properties. Computer simulations
of reactions on TPMS using reactive intermolecular potentials hold
great promise for constructing and screening potential TPMS with the
desired properties. Here, we developed an off-lattice, surface-constrained
Metropolis Monte Carlo (SC-MMC) algorithm that utilized a temperature
quench process. The presented SC-MMC algorithm was used to investigate
the process of graphitization reactions on the Schwarz primitive,
Schwarz diamond, and Schoen gyroid TPMS, all with a cubic lattice
parameter of 8 nm. We show that the optimized carbon TPMS exhibits
a low energy, approximately −7.1 eV/atom, comparable to that
of graphite and diamond crystals, along with a variety of topological
defects. Furthermore, these structures showcase extensive and smooth
surfaces characterized by a negative discrete Gaussian curvature,
a distinctive feature indicative of an interconnected morphology.
They possess specific surface areas of ∼2700 m2/g,
comparable to graphene, and exhibit a significant porosity of around
90%. The theoretical X-ray correlation functions and nitrogen adsorption
isotherms confirm that the constructed TPMS exhibit remarkably similar
surface properties, although the pore space topology varies significantly.