Computationally guided synthesis of carbon coated mesoporous silica materials

Mesoporous silica materials (MSMs) have unique features like large surface area and tunable pore size, making them suitable for biomedical applications. For longer durability, the small pores in MSMs are kept intact by filling them with carbon precursors, which are carbonized to prevent them from interacting with unreacted silicic acid. In this study, we synthesize and heal MSMs using a combination of non-reactive and reactive molecular dynamics (MD) simulations. We use Pluronic® L64 polymers to form micelle assembly in water, which are interpreted from radial distribution function and hydrogen bonding networks of water molecules with the hydrophilic/hydrophobic segments of the polymers. Orthosilicic acid is condensed around the micelle-water assembly using bond-boosted ReaxFF MD simulations. Then, the system is calcinated to burn down the carbonaceous micelle structure with evaporation of water. Subsequently, we perform the healing of MSM surface by carbonizing polymer precursors inside an MSM pore. Polyethylene and lignite are rendered as the most suitable precursors due to their ability to form a network of turbostratic graphene structures. To assess the performance of turbostratic graphene structure-based coatings on the inner surface of the MSM nanopore, we introduce silicic acid precursor inside the pore and monitor its movement.