Interfacial behavior of binary, ternary and quaternary oil/water mixtures described from molecular dynamics simulations



Downloads per month over past year

Alonso, Gerard and Gamallo, Pablo and Rincón Cañibano, Cristina and Sayos, Ramón (2021) Interfacial behavior of binary, ternary and quaternary oil/water mixtures described from molecular dynamics simulations. Journal of molecular liquids, 324 . ISSN 0167-7322, ESSN: 1873-3166

[thumbnail of RincónCañibano01pospr.(emb.15-02-2023).pdf] PDF
Restringido a Repository staff only hasta 15 February 2023.


Official URL:


The correct description of crude oil/water interfaces is a very complex and an important task, particularly to the oil industry, whose main difficulty relies on understanding how the interfacial properties (i.e., interfacial tension and interfacial accumulation) of the system are affected by a very large number of components. To give some additional insight to the oil/water interfacial behavior, eleven oil/water mixtures (i.e., six binary, four ternary and a quaternary mixture) have been modeled through atomistic molecular dynamics simulations at laboratory conditions. All mixtures were built with a model oil based on dodecane, toluene, quinoline and a naphthenic acid, to represent the saturated, aromatic, basic resin and acid resin fractions, respectively. The results from this contribution show that interfacial tensions can be correlated to interfacial accumulation, which can be used as good starting point in predicting interfacial properties of oil mixtures. Additionally, the interfacial properties of mixtures behave similarly to the most polar pure oil/water interface, while all other compounds stay in the oil bulk as spectators. This behavior raises the question of whether using common n-alkane oils is a good enough approximation for modeling the interfacial properties of crude oils. (C) 2020 Elsevier B.V. All rights reserved.

Item Type:Article
Additional Information:

© 2020 Elsevier B.V. All rights reserved. Financial support to this research has been provided from the Spanish Ministry of Science, Innovation and Universities with project and post-doctoral grants RTI2018-094757-B-I00, MCIU/AEI/FEDER, UE and MDM-2017-0767, and the Generalitat de Catalunya for 2017SGR13 and XRQTC projects. PG specially thanks his Serra Hunter Associate Professorship to the Generalitat de Catalunya.

Uncontrolled Keywords:Molecular dynamics simulations; Oil/water mixtures; Interfacial tension; Interfacial properties
Subjects:Sciences > Physics > Thermodynamics
ID Code:67254
Deposited On:03 Aug 2021 10:55
Last Modified:19 Aug 2021 08:57

Origin of downloads

Repository Staff Only: item control page