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

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 desulfur...

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Bibliographic Details
Main Authors: Olzhas Ismagambetov, Nakhypbek Aldiyarov, Nurlan Almas, Irina Irgibaeva, Zhadyra Baitassova, Sergei Piskunov, Anuar Aldongarov, Omirzak Abdirashev
Format: Article
Language:English
Published: MDPI AG 2024-11-01
Series:Molecules
Subjects:
natural gas
desulfurization
task-specific DESs
graphene oxide
digital twin
density functional theory
Online Access:https://www.mdpi.com/1420-3049/29/22/5282
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