Probing the Molecular Interactions of Small Molecules with Sapphire

Numerous challenges in the field of adhesion, biocompatibility, and purification thrives a persistent need to better understand the interactions of small molecules at any interface. The interaction energy of small molecules at a solid/liquid interface is governed by the surface structure of the solid substrate, the interfacial molecular orientation of the small molecules and their chemical nature. Sometimes, the interaction could be driven by the presence of hydrogen bonding leading to a specific molecular orientation. Here, we seek to understand how small molecules compete for interaction sites, orient and interact at the solid/liquid interface. Using MD simulations, we contemplate and present a model to visualize the interaction of acetone and chloroform molecules on the sapphire. Further, combining the simulation results with experimental data obtained using sum frequency generation (SFG) spectroscopy, we attempt to understand the spectroscopic features and their hidden correlations. This work paves the way for understanding the interaction of molecules at the solid/liquid interface with potential applications in the field of adhesives, coatings, medicines, and water purification.