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Dissipative Particle Dynamics Using Conductor-Like Screening Model for Real Solvents-Based Interaction Parameters for
Estela Mayoral1, Ivonne Judith Hernández-Hernández1, José-Manuel Martínez-Magadán2
1Departamento de Física, Instituto Nacional de Investigaciones Nucleares, Carretera México-Toluca Km. 36.5, La Marquesa, 52750 Ocoyoacac, Estado de México, Mexico.
Dissipative particle dynamics (DPD) and density-functional theory (DFT) simulations reveal how dibenzothiophene (DBT) adsorbs onto molybdenum disulfide (MoS2) nanoparticles. Oleic solvent chain length influences catalyst performance by affecting DBT
Area of Science:
- Computational Chemistry
- Materials Science
- Catalysis
Background:
- Hydrodesulfurization (HDS) is crucial for removing sulfur from fuels.
- Molybdenum disulfide (MoS2) nanoparticles are effective HDS catalysts.
- Understanding the adsorption of dibenzothiophene (DBT) onto MoS2 is key to optimizing HDS.
Purpose of the Study:
- To investigate the adsorption of DBT onto MoS2 nanoparticles using computational methods.
- To determine the interaction mechanisms between DBT, MoS2, and an oleic solvent.
- To provide insights for designing improved HDS catalysts.
Main Methods:
- Density-Functional Theory (DFT) calculations to analyze electronic interactions and bonding.
- Dissipative Particle Dynamics (DPD) simulations to model adsorption behavior.
- Quantum-statistical approach (conductor-like screening model) to derive DPD parameters.
Main Results:
- DBT chemisorption on MoS2 weakens C-S bonds, but linking bonds are noncovalent.
- DPD simulations qualitatively estimate DBT adsorption fraction in oleic solvent.
- Oleic solvent's alkyl chain length enhances DBT's probability of encountering MoS2, influencing catalyst performance.
Conclusions:
- Combined DFT and DPD approaches offer realistic insights into DBT adsorption.
- The findings are valuable for the rational design of MoS2-based HDS catalysts.
- Solvent properties significantly impact catalytic efficiency in hydrodesulfurization.
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