Molecular interactions of ionic liquids with SiO2 surfaces determined from colloid probe atomic force microscopy

Ionic liquids (ILs) interact strongly with many different types of solid surfaces in a wide range of applications, e.g. lubrication, energy storage and conversion, etc. However, due to the nearly immeasurable large number of potential ILs available, identifying the appropriate ILs for specific solid interfaces with desirable properties is a challenge. Theoretical studies are highly useful for effective development of design and applications of these complex molecular systems. However, obtaining reliable force field models and interaction parameters is highly demanding. In this work, we apply a new methodology by deriving the interaction parameters directly from the experimental data, determined by colloid probe atomic force microscopy (CP-AFM). The reliability of the derived interaction parameters is tested by performing molecular dynamics simulations to calculate translational self-diffusion coefficients and comparing them with those obtained from NMR diffusometry.

Automated summary

Ionic liquids (ILs) have strong interactions with various solid surfaces, making them useful in lubrication, energy storage and conversion, and other applications. However, due to the vast number of potential ILs, finding the appropriate ILs for specific solid interfaces with desired properties is challenging. This study proposes a new method of deriving interaction parameters directly from experimental data obtained through colloid probe atomic force microscopy (CP-AFM), and tests the reliability of these parameters through molecular dynamics simulations.