Wetting and interfacial behavior of aqueous Deep eutectic solvents on Graphite, silica and calcite surfaces: Molecular dynamics study

Abstract

Understanding the wetting behavior of liquids/fluids on solid surfaces at the nanoscale can help develop more effective and efficient technologies in various applications, including microfluidics, biomedical, enhanced oil recovery, and many others. Deep eutectic solvents (DESs) have recently gained attention due to their physical and chemical properties and tunability, making them useful in many applications. This article reports the investigation of the wetting behavior of aqueous deep eutectic solvent (DES) on graphite, silicon dioxide (SiO2), and calcite (CaCO3) using molecular dynamics (MD) simulation. The study's main objective is to understand the interfacial behavior of aqueous DES on these surfaces. In the current study, two different DESs, choline-chloride (ChCl) as hydrogen bond acceptor (HBA) and two different hydrogen bond donors (HBD), urea (U) and ethylene glycol (EG) with molar ratio 1:2are used. Aqueous DES has been studied for three different concentrations of10, 20, and 30 wt% of DES molecules to explore the effect of concentration.AqueousDES system on the graphite makes a finite contact angle for all concentrations of DES.In contrast, for SiO2 and CaCO3, droplets spread and attain a contact angle below ∼ 10° due to high hydrophilicity. We confirmed that our simulation had attained equilibrium by computing the interaction energy with the substrate and system molecules. The wetting behavior of aqueous DES thin film on the surfaceis characterizedby a density profile along the z-axis (normal to the surface). Furthermore, hydrogen bond (HB) analysisis performedto elucidate the structural relationship of these aqueous-DES systems. Overall, this study provides insights into the wetting behavior of nanodroplets/film of aqueous DES on different surfaces and illustrates the structural characteristics of these systems through various properties such as contact angle, density profiles, and hydrogen bonds.