Molecular Modeling of Oil Upgrading Using Deep Eutectic Solvents

Abstract

In the pursuit of environmentally friendly industrial processes, research has been steered toward developing alternatives that are safe for human health and the environment. Accordingly, deep eutectic solvents (DESs) have emerged as state-of-the-art solvents, capable of displacing the usage of traditional harmful volatile organic solvents (VOCs) in a wide range of extractive applications. This Master of Science research project aimed to exploit molecular modeling using the soft-SAFT equation of state (EoS) combined with the COnductor like Screening MOdel for Real Solvents (COSMO-RS) to study the thermophysical and physicochemical properties of various classes of DESs for the separation process of oil upgrading. Alcohols- and carboxylic acids-based DESs are studied within oil systems for the removal of sulfur-containing and nitrogen-containing aromatics, with the ultimate goal of replacing the conventional process of catalytic desulfurization with the process of liquid-liquid extraction using DESs.

Date of Award	Aug 2023
Original language	American English
Supervisor	MARIA LOURDES VEGA FERNANDEZ (Supervisor)