Molecular Modeling for Petroleum-Related Applications

Zhao, Liang; Zhai, Dong; Zheng, Huimin; Ji, Jingjing; Wang, Lei; Li, Shiyi; Yang, Qing; Chen, Xu

doi:10.1007/430_2015_187

Structure and Bonding

2015

DOI: 10.1007/430_2015_187

|View full text |Cite

Molecular Modeling for Petroleum-Related Applications

Liang Zhao

Dong Zhai

Huimin Zheng

et al.

Help me understand this report

Search citation statements

Order By: Relevance

Paper Sections

Select...

Citation Types

Supporting

Mentioning

Contrasting

Year Published

2024

Publication Types

Select...

Article1

Relationship

Self Cite0

Independent1

Authors

Journals

Cited by 1 publication

References 249 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

Dissipative Particle Dynamics Using Conductor-Like Screening Model for Real Solvents-Based Interaction Parameters for Classical Simulations of Dibenzothiophene Adsorption on Molybdenum Disulfide Nanoparticles

Mayoral,

Hernández-Hernández,

Martínez-Magadán

et al. 2024

ACS Omega

View full text Add to dashboard Cite

The previous step before the catalytic activity of MoS 2 nanoparticles for the hydrodesulfurization of dibenzothiophene (DBT), i.e., the DBT adsorption, is studied through dissipative-particle-dynamics (DPD) simulations. Densityfunctional-theory (DFT) calculations reveal that although DBT is chemisorbed, and, therefore, there is an intermolecular electronic exchange leading to the weakening of the DBT's C−S bonds, the formed individual linking bonds among DBT and MoS 2 are noncovalent, fact that allows the application of DPD in order to at least qualitatively estimate the fraction of the content of DBT molecules within an oleic solvent that can be adsorbed by the MoS 2 nanoparticles. With the sake of getting realistic insights, we calculated the classical-DPD interaction parameters through the quantum-statistical approach conductor-like screening model for real solvents. A comparison between DFT calculations and the DPD simulations reveals that the quantum spontaneous attraction of DBT by MoS 2 nanoparticles begins at the distance where the DBT's volumetric density in the neighborhood of a MoS 2 nanoparticle is maximum, as well as that the alkylic chain of the oleic solvent has an important influence on the performance of the catalyst since the chain length increases the probability that DBT will find MoS 2 . These results suggest the combined DFT and DPD study can be useful for the design of HDS catalysts.

show abstract

Dissipative Particle Dynamics Using Conductor-Like Screening Model for Real Solvents-Based Interaction Parameters for Classical Simulations of Dibenzothiophene Adsorption on Molybdenum Disulfide Nanoparticles

Mayoral,

Hernández-Hernández,

Martínez-Magadán

et al. 2024

ACS Omega

View full text Add to dashboard Cite

show abstract

scite is a Brooklyn-based organization that helps researchers better discover and understand research articles through Smart Citations–citations that display the context of the citation and describe whether the article provides supporting or contrasting evidence. scite is used by students and researchers from around the world and is funded in part by the National Science Foundation and the National Institute on Drug Abuse of the National Institutes of Health.

Contact Info

customersupport@researchsolutions.com

10624 S. Eastern Ave., Ste. A-614

Henderson, NV 89052, USA

This site is protected by reCAPTCHA and the Google Privacy Policy and Terms of Service apply.

Blog Terms and Conditions API Terms Privacy Policy Contact Cookie Preferences Do Not Sell or Share My Personal Information

Made with 💙 for researchers

Part of the Research Solutions Family.

Molecular Modeling for Petroleum-Related Applications

Cited by 1 publication

References 249 publications

Dissipative Particle Dynamics Using Conductor-Like Screening Model for Real Solvents-Based Interaction Parameters for Classical Simulations of Dibenzothiophene Adsorption on Molybdenum Disulfide Nanoparticles

Dissipative Particle Dynamics Using Conductor-Like Screening Model for Real Solvents-Based Interaction Parameters for Classical Simulations of Dibenzothiophene Adsorption on Molybdenum Disulfide Nanoparticles

Contact Info

Product

Resources

About