Imidazolium-Based IL Solvent Efficiency over Contaminated Diesel-like Fuel Modeled with Martini 3 CG Molecular Dynamics Simulation

Authors: Sofía Argentina Melgar Álvarez; Evelina D. Estrada-López

Abstract

Ionic Liquids (IL) are compounds that have gained interest in the scientific area due to their physicochemical properties, number of probabilities for their applications, and plentiful outcomes. Due to their organic-ion nature they have risen interest in intermolecular interaction systems. In many chemical reaction interactions, ionic liquids have been suggested as solvents. Ionic liquids are preferable green solvents due to their nonvolatility, catalyst behavior, and high thermal stability as well as other physical properties. Economic and environmental-friendly needs have grown throughout the years and ionic liquids are a way to meet these needs because of their reactivity, selectivity and reusability.

Martini 3 force field is a molecular dynamics tool widely used in modeling molecular simulations due to an improved interaction balance and new bead types useful for coarse-grained (CG) simulation systems that facilitate the ability to include interactions between molecules of interest, with the advantage of improving time and length scale which facilitates it’s use in material science applications such as ionic liquids.

In this study we have inquired a diesel-like system modeled with dodecane and toluene, pyridine and thiophene acting as contaminants to model a liquid-liquid extraction using an imidazolium-based ionic liquid as a solvent with the help of GROMACS and Martini 3 coarse-grained force field as molecular dynamics tools. The objective of the investigation was to prove the efficiency of imidazolium-based ionic liquids as solvents in processes of fuel decontamination in order to obtain a higher purity, upgrading heavy oils used as fuels in many industrial processes by meeting environmental standards and minimizing operational problems such as corrosion, flocculation, emulsion formations, between others.

A system for imidazolium-based ionic liquid and a contaminated fuel was modeled with GROMACS 2022.1 and Martini 3 CG, the contaminants percentages were as follows 10:10:10 Toluene/Pyridine/Thiophene and the remaining percentage corresponding to dodecane for the fuel. A 1:1 fuel/IL relation interacted during one microsecond under 298K and 1 bar temperature and pressures conditions respectively, obtaining effective separation and formation of nanodomains and an heterogenous organization of the liquids. Density and radial distribution function analysis were also accomplished.