Probing Molecular Assembly of Small Organic Molecules during Meniscus- Guided Coating Using Experimental and Molecular Dynamics Approaches

SM Guthrie and Y Gao and KH Stone and BX Xu and G Giri, JOURNAL OF PHYSICAL CHEMISTRY C, 125, 6269-6277 (2021).

DOI: 10.1021/acs.jpcc.0c10531

Evaporation-based thin-film coating processes are ubiquitous in fields such as organic electronics, dye coatings, and the pharmaceutical industry. Based on experimental observations of enhanced thin-film alignment during meniscus-guided coating (MGC), a molecular dynamics simulation was developed to describe the thin-film formation that occurs due to the interplay between evaporation and fluid dynamics. The process of solvent evaporation from solution is first examined, which leads to the formation of a solid thin film after evaporation is complete. Next, an MGC process was simulated by introducing a flow profile coupled with the evaporative system. We gain insights into how molecules respond and reorient in the presence of a flow profile. These results indicate that both the evaporation and the flow profile have an impact on orienting small molecules in a thin film during the MCG process. Combining experimental techniques with simulations helps enhance the understanding of the forces that are significant in directing molecular aggregation during coating processes.

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