Abstract:
This study employs Density Functional Theory (DFT) calculations and traditional allatom 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.
