The Adhesion and Diffusion of Saturate, Asphaltene, Resin and Aromatic (SARA) Molecules on Oxygenated and Hydrogenated Carbon Nanotubes (CNTs)
The interfacial adhesion between asphalt binder and carbon nanotubes (CNTs) depends on many nanoscopic properties such as diffusion of SARA molecules on CNTs surface. Functionalization of CNTs with Oxygens (O=CNTs), hydroxyl groups (HO–CNTs), and hydrogens (H–CNTs) has been an effective way to modif...
| Main Authors: | , , |
|---|---|
| Format: | Article |
| Language: | English |
| Published: |
MDPI AG
2021-09-01
|
| Series: | Infrastructures |
| Subjects: | |
| Online Access: | https://www.mdpi.com/2412-3811/6/9/123 |
| _version_ | 1797518797075120128 |
|---|---|
| author | Mehdi Shishehbor Hadi S. Esmaeeli M. Reza Pouranian |
| author_facet | Mehdi Shishehbor Hadi S. Esmaeeli M. Reza Pouranian |
| author_sort | Mehdi Shishehbor |
| collection | DOAJ |
| description | The interfacial adhesion between asphalt binder and carbon nanotubes (CNTs) depends on many nanoscopic properties such as diffusion of SARA molecules on CNTs surface. Functionalization of CNTs with Oxygens (O=CNTs), hydroxyl groups (HO–CNTs), and hydrogens (H–CNTs) has been an effective way to modify the surface properties of CNTs and ultimately the macroscopic properties of the CNT-composites. This paper presents the effect of different dosages of oxygenated and hydrogenated CNTs on the adhesion and diffusion of SARA molecules on CNTs’ surfaces. First, reactive molecular dynamics simulation is used to oxygenate and hydrogenate CNTs up to a certain dosage. Next, it is employed to model the interaction and diffusion of SARA molecules with the functionalized CNTs. We employ the steer molecular dynamic (SMD) and Einstein formula to calculate the adhesion and diffusion properties. The results demonstrate that hydrogenation has little effect on the adhesion energy, while oxygenation can increase adhesion energy up to 100% for 25% dosage. The diffusion coefficient dramatically drops for both oxygenated and hydrogenated CNTs, with lower values for the latter. We observe that for hydrogenated and oxygenated CNTs at different dosages, asphaltene, resin, aromatic, and saturate molecules have the highest to lowest values, respectively. |
| first_indexed | 2024-03-10T07:34:33Z |
| format | Article |
| id | doaj.art-27b42dcccdf244dfa4d117855374666d |
| institution | Directory Open Access Journal |
| issn | 2412-3811 |
| language | English |
| last_indexed | 2024-03-10T07:34:33Z |
| publishDate | 2021-09-01 |
| publisher | MDPI AG |
| record_format | Article |
| series | Infrastructures |
| spelling | doaj.art-27b42dcccdf244dfa4d117855374666d2023-11-22T13:35:47ZengMDPI AGInfrastructures2412-38112021-09-016912310.3390/infrastructures6090123The Adhesion and Diffusion of Saturate, Asphaltene, Resin and Aromatic (SARA) Molecules on Oxygenated and Hydrogenated Carbon Nanotubes (CNTs)Mehdi Shishehbor0Hadi S. Esmaeeli1M. Reza Pouranian2Department of Civil and Environmental Engineering, Henry Samueli School of Engineering, University of California Irvine, E4130 Engineering Gateway, Irvine, CA 92697, USADepartment of Civil and Environmental Engineering, Princeton University, Princeton, NJ 08544, USASchool of Civil Engineering, Purdue University, West Lafayette, IN 47907, USAThe interfacial adhesion between asphalt binder and carbon nanotubes (CNTs) depends on many nanoscopic properties such as diffusion of SARA molecules on CNTs surface. Functionalization of CNTs with Oxygens (O=CNTs), hydroxyl groups (HO–CNTs), and hydrogens (H–CNTs) has been an effective way to modify the surface properties of CNTs and ultimately the macroscopic properties of the CNT-composites. This paper presents the effect of different dosages of oxygenated and hydrogenated CNTs on the adhesion and diffusion of SARA molecules on CNTs’ surfaces. First, reactive molecular dynamics simulation is used to oxygenate and hydrogenate CNTs up to a certain dosage. Next, it is employed to model the interaction and diffusion of SARA molecules with the functionalized CNTs. We employ the steer molecular dynamic (SMD) and Einstein formula to calculate the adhesion and diffusion properties. The results demonstrate that hydrogenation has little effect on the adhesion energy, while oxygenation can increase adhesion energy up to 100% for 25% dosage. The diffusion coefficient dramatically drops for both oxygenated and hydrogenated CNTs, with lower values for the latter. We observe that for hydrogenated and oxygenated CNTs at different dosages, asphaltene, resin, aromatic, and saturate molecules have the highest to lowest values, respectively.https://www.mdpi.com/2412-3811/6/9/123diffusionmolecular dynamicsSARA moleculesadhesioncarbon nanotube |
| spellingShingle | Mehdi Shishehbor Hadi S. Esmaeeli M. Reza Pouranian The Adhesion and Diffusion of Saturate, Asphaltene, Resin and Aromatic (SARA) Molecules on Oxygenated and Hydrogenated Carbon Nanotubes (CNTs) Infrastructures diffusion molecular dynamics SARA molecules adhesion carbon nanotube |
| title | The Adhesion and Diffusion of Saturate, Asphaltene, Resin and Aromatic (SARA) Molecules on Oxygenated and Hydrogenated Carbon Nanotubes (CNTs) |
| title_full | The Adhesion and Diffusion of Saturate, Asphaltene, Resin and Aromatic (SARA) Molecules on Oxygenated and Hydrogenated Carbon Nanotubes (CNTs) |
| title_fullStr | The Adhesion and Diffusion of Saturate, Asphaltene, Resin and Aromatic (SARA) Molecules on Oxygenated and Hydrogenated Carbon Nanotubes (CNTs) |
| title_full_unstemmed | The Adhesion and Diffusion of Saturate, Asphaltene, Resin and Aromatic (SARA) Molecules on Oxygenated and Hydrogenated Carbon Nanotubes (CNTs) |
| title_short | The Adhesion and Diffusion of Saturate, Asphaltene, Resin and Aromatic (SARA) Molecules on Oxygenated and Hydrogenated Carbon Nanotubes (CNTs) |
| title_sort | adhesion and diffusion of saturate asphaltene resin and aromatic sara molecules on oxygenated and hydrogenated carbon nanotubes cnts |
| topic | diffusion molecular dynamics SARA molecules adhesion carbon nanotube |
| url | https://www.mdpi.com/2412-3811/6/9/123 |
| work_keys_str_mv | AT mehdishishehbor theadhesionanddiffusionofsaturateasphalteneresinandaromaticsaramoleculesonoxygenatedandhydrogenatedcarbonnanotubescnts AT hadisesmaeeli theadhesionanddiffusionofsaturateasphalteneresinandaromaticsaramoleculesonoxygenatedandhydrogenatedcarbonnanotubescnts AT mrezapouranian theadhesionanddiffusionofsaturateasphalteneresinandaromaticsaramoleculesonoxygenatedandhydrogenatedcarbonnanotubescnts AT mehdishishehbor adhesionanddiffusionofsaturateasphalteneresinandaromaticsaramoleculesonoxygenatedandhydrogenatedcarbonnanotubescnts AT hadisesmaeeli adhesionanddiffusionofsaturateasphalteneresinandaromaticsaramoleculesonoxygenatedandhydrogenatedcarbonnanotubescnts AT mrezapouranian adhesionanddiffusionofsaturateasphalteneresinandaromaticsaramoleculesonoxygenatedandhydrogenatedcarbonnanotubescnts |