Reactive Simulations of Silica Functionalization with Aromatic Hydrocarbons

Area of Science:

• Materials Science
• Surface Chemistry
• Computational Chemistry

Background:

• Amorphous silica surfaces can be chemically modified to alter their properties.
• Aromatic hydrocarbons offer diverse functionalities for surface modification.

Purpose of the Study:

• To model the covalent functionalization of amorphous silica with aromatic hydrocarbons.
• To understand the factors influencing surface density and molecular arrangement.

Main Methods:

• Reactive molecular dynamics simulations were employed.
• Analysis focused on bonding configurations, molecular orientation, and aggregation.

Main Results:

• Surface density of functionalized molecules was lower than geometrically predicted.
• Density decreased with increasing aromatic ring number, faster than geometric predictions.
• Aromatic hydrocarbon size and symmetry significantly impacted surface density.

Conclusions:

• Silica surface functionalization with aromatic hydrocarbons is influenced by molecular structure.
• Understanding bonding, orientation, and aggregation is key for designing functionalized surfaces.