Experimental and Computational Synthesis of TiO₂ Sol-Gel Coatings

Area of Science:

• Materials Science
• Nanotechnology
• Computational Chemistry

Background:

• Sol-gel coating formation involves complex drying processes driven by chemical, colloidal, and capillary interactions.
• Computer simulations are crucial for nanomaterial synthesis but have not yet modeled coating structure formation.

Purpose of the Study:

• To establish a ReaxFF reactive force field molecular dynamics simulation protocol for investigating sol-gel coating structure formation.
• To determine the influence of experimental conditions, specifically capillary forces, on the pore structure of coatings.

Main Methods:

• Developed a ReaxFF reactive force field-based molecular dynamics simulation protocol.
• Simulated the formation of anatase TiO2 sol-gel coatings using dip-coating parameters.
• Applied external pressure in simulations to model attractive capillary forces during the drying step.

Main Results:

• Simulations accurately predicted the pore structure of TiO2 sol-gel coatings.
• An external pressure of 10,000 atm in simulations yielded porosity comparable to experimental results.
• Demonstrated the significant impact of immersion capillary forces on sol-gel layer formation.

Conclusions:

• The developed ReaxFF molecular dynamics model accurately describes sol-gel coating structure formation.
• This computational approach is suitable for designing coating structures with desired properties.
• Highlights the critical role of capillary forces in the experimental synthesis of porous coatings.