Surface-Constrained Metropolis Monte Carlo: Simulation of Reactions on Triply Periodic Minimal Surfaces

Area of Science:

• Materials Science
• Computational Chemistry
• Nanotechnology

Background:

• Triply periodic minimal surfaces (TPMS) are nature-inspired structures used for novel nanomaterials.
• Computer simulations can accelerate the design and screening of TPMS with desired properties.

Purpose of the Study:

• To develop and utilize an advanced computational algorithm for simulating graphitization reactions on TPMS.
• To investigate the structural and energetic properties of carbon TPMS.

Main Methods:

• Developed an off-lattice, surface-constrained Metropolis Monte Carlo (SC-MMC) algorithm with a temperature quench process.
• Applied the SC-MMC algorithm to study graphitization on Schwarz primitive, Schwarz diamond, and Schoen gyroid TPMS.

Main Results:

• Optimized carbon TPMS structures achieved low energy (-7.1 eV/atom), comparable to graphite and diamond.
• These TPMS exhibited high specific surface areas (~2700 m²/g) and porosity (~90%).
• Structures featured extensive, smooth surfaces with negative discrete Gaussian curvature, indicating interconnected morphology.

Conclusions:

• The developed SC-MMC algorithm effectively simulates graphitization on TPMS.
• The resulting carbon TPMS possess desirable properties for nanomaterial applications.
• TPMS structures demonstrate consistent surface properties despite variations in pore topology.