The Adhesion and Diffusion of Saturate, Asphaltene, Resin and Aromatic (SARA) Molecules on Oxygenated and Hydrogenated Carbon Nanotubes (CNTs)
Abstract
:1. Introduction
2. Molecular Models for SARA-CNT Interface
2.1. Force Field
2.2. Molecular Model for Hydrogenated and Oxygenated CNTs
3. Simulation and Analysis Protocol for SARA-CNT System
3.1. Molecular Dynamics (MD) Protocol
3.2. Diffusion Analysis
3.3. Adhesion Analysis
4. Results
5. Conclusions
- The hydrogenation has little effect on the adhesion energy, but oxygenation can increase adhesion energy significantly.
- Saturate molecule shows the highest increase in adhesion strength from 30 kcal/mol at 0% to 60 kcal/mol for 25% dosage oxygenation.
- For both hydrogenated and oxygenated CNTs at different dosage, asphaltene, resin, aromatic, and saturate molecules have the highest to lowest values, respectively.
- The diffusion coefficient of SARA molecules on both hydrogenated and oxygenated surfaces drops significantly, with lower values and more sudden drops for the latter.
- The hierarchy of diffusion coefficient values is almost the opposite of adhesion values due to larger interatomic forces; the molecules have less mobility. However, the shape of the molecule may influence the result, and more flexible molecules have more mobilities.
- The values of diffusion coefficient for asphaltene, resin, and aromatic on oxygenated CNTs with 3% dosage and higher is almost 0.0, and the molecules are stuck on the surface.
- In experiments, the surface of graphene and CNT oxides are coated with a combination of oxygen and hydroxyl (OH). Therefore this study should be seen as extreme cases where only oxygen/hydrogen exists on the surface. However, this separation reveals that oxygen has the most significant effect on adhesion and diffusion.
Author Contributions
Funding
Data Availability Statement
Conflicts of Interest
References
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Molecule | Number of Atoms | Molecular Weight (amu) | Molecular Area (Å2) |
---|---|---|---|
Saturate | 97 | 480 | 170 |
Asphaltene | 97 | 575 | 255 |
Resin | 100 | 555 | 200 |
Aromatic | 79 | 465 | 205 |
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Shishehbor, M.; Esmaeeli, H.S.; Pouranian, M.R. The Adhesion and Diffusion of Saturate, Asphaltene, Resin and Aromatic (SARA) Molecules on Oxygenated and Hydrogenated Carbon Nanotubes (CNTs). Infrastructures 2021, 6, 123. https://doi.org/10.3390/infrastructures6090123
Shishehbor M, Esmaeeli HS, Pouranian MR. The Adhesion and Diffusion of Saturate, Asphaltene, Resin and Aromatic (SARA) Molecules on Oxygenated and Hydrogenated Carbon Nanotubes (CNTs). Infrastructures. 2021; 6(9):123. https://doi.org/10.3390/infrastructures6090123
Chicago/Turabian StyleShishehbor, Mehdi, Hadi S. Esmaeeli, and M. Reza Pouranian. 2021. "The Adhesion and Diffusion of Saturate, Asphaltene, Resin and Aromatic (SARA) Molecules on Oxygenated and Hydrogenated Carbon Nanotubes (CNTs)" Infrastructures 6, no. 9: 123. https://doi.org/10.3390/infrastructures6090123
APA StyleShishehbor, M., Esmaeeli, H. S., & Pouranian, M. R. (2021). The Adhesion and Diffusion of Saturate, Asphaltene, Resin and Aromatic (SARA) Molecules on Oxygenated and Hydrogenated Carbon Nanotubes (CNTs). Infrastructures, 6(9), 123. https://doi.org/10.3390/infrastructures6090123