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Molecular mechanisms of asphaltene stabilization by 2,6-Di-tert-butylnaphthalene

Dastjerdi, M. V ; Sharif University of Technology | 2024

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  1. Type of Document: Article
  2. DOI: 10.1016/j.colsurfa.2023.132714
  3. Publisher: Elsevier , 2024
  4. Abstract:
  5. Preventing asphaltene aggregation is one of the most severe technical challenges facing the oil industry in all stages, from extraction to transportation and refining. Alkylphenols are known as one of the most effective inhibitors of asphaltene aggregation, but the self-association through H-bonding, as well as the lack of proper interaction with asphaltene molecules (with low heteroatom), are the main disadvantages that limit their use. Using molecular dynamics (MD) simulations in a mixture of different asphaltene structures, the performance of 2,6-di-tert-butylnaphthalene in improving the inhibitory effect of octylphenol (as a non-ionic surfactant) is investigated. The proposed compound without heteroatoms can control the aggregation behavior of asphaltene molecules in the stacking phase and this structure is offered as an addition to alkylphenols. According to our results, based on quantum mechanical calculations, the affinity to interact and cover the aromatic cores of asphaltene molecules controls and inhibits the interactions between asphaltene molecules. Furthermore, di-tert-butylnaphthalene's side interactions with the formed nanoaggregates may intervene in the clustering phase. © 2023 Elsevier B.V
  6. Keywords:
  7. Asphaltene ; Cluster Analysis ; DFT ; Energy decomposition ; Interaction energy ; Molecular dynamic ; Agglomeration ; Asphaltenes ; Association reactions
  8. Source: Colloids and Surfaces A: Physicochemical and Engineering Aspects ; Volume 681 , 2024 ; 09277757 (ISSN)
  9. URL: https://www.sciencedirect.com/science/article/abs/pii/S0927775723017983