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Simulation study of the Gachsaran asphaltene behavior within the interface of oil/water emulsion: a case study

Saeedi Dehaghani, A. H ; Sharif University of Technology | 2019

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  1. Type of Document: Article
  2. DOI: 10.1016/j.colcom.2019.100202
  3. Publisher: Elsevier B.V , 2019
  4. Abstract:
  5. Molecular dynamics (MD) simulation was utilized to study the role of asphaltene extracted from Gachsaran (an Iranian oilfield) at the synthetic oil-water interface. In agreement with experimental data, IFTs predicted by MD simulation for heptol/brine system showed a minima at around 50 vol.% n-heptane, reflecting the highest contribution of asphaltene into the interface. At greater n-heptane fractions, IFT was increased steadily. Simulation results suggest the asphaltene propensity for remaining in the bulk heptol phase rather related to the fraction of toluene in the mixture. Heptol ingredients, i.e., toluene and heptane, act differently with respect to asphaltene, where former tends to solvate heavy compounds by virtue of pi-pi interaction and keep them in bulk space; on the contrary, the unfavorable apolar interplay with heptane renders asphaltene to accumulate at the water interface to exploit the water capability for establishing favoring bonding with polar sites of asphaltenes. © 2019 Elsevier B.V
  6. Keywords:
  7. Asphaltene ; Interfacial tension ; Molecular dynamics simulation ; Oil-water interface
  8. Source: Colloids and Interface Science Communications ; Volume 33 , 2019 ; 22150382 (ISSN)
  9. URL: https://www.sciencedirect.com/science/article/abs/pii/S2215038219301037