Atomistic Modeling of Natural Gas Desulfurization Process Using Task-Specific Deep Eutectic Solvents Supported by Graphene Oxide

This study employs Density Functional Theory (DFT) calculations and traditional all-atom Molecular Dynamics (MD) simulations to reveal atomistic insights into a task-specific Deep Eutectic Solvent (DES) supported by graphene oxide with the aim of mimicking its application in the natural gas desulfurization process. The DES, composed of N,N,N',N'-tetramthyl-1,6-hexane diamine acetate (TMHDAAc) and methyldiethanolamine (MDEA) supported by graphene oxide, demonstrates improved efficiency in removing hydrogen sulfide from methane. Optimized structure and HOMO-LUMO orbital analyses reveal the distinct spatial arrangements and interactions between hydrogen sulfide, methane, and DES components, highlighting the efficacy of the DES in facilitating the separation of hydrogen sulfide from methane through DFT calculations. The radial distribution function (RDF) and interaction energies, as determined by traditional all-atom MD simulations, provide insights into the specificity and strength of the interactions between the DES components supported by graphene oxide and hydrogen sulfide. Importantly, the stability of the DES structure supported by graphene oxide is maintained after mixing with the fuel, ensuring its robustness and suitability for prolonged desulfurization processes, as evidenced by traditional all-atom MD simulation results. These findings offer crucial insights into the molecular-level mechanisms underlying the desulfurization of natural gas, guiding the design and optimization of task-specific DESs supported by graphene oxide for sustainable and efficient natural gas purification.