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dc.contributor.authorAbdel-Azeim, Safwat
dc.contributor.authorSakthivel, Sivabalan
dc.contributor.authorKandiel, Tarek A.
dc.contributor.authorKanj, Mazen Y.
dc.date.accessioned2021-09-05T06:08:45Z
dc.date.available2021-09-05T06:08:45Z
dc.date.issued2021-08-30
dc.identifier.citationAbdel-Azeim, S., Sakthivel, S., Kandiel, T. A., & Kanj, M. Y. (2021). Specificity and Synergy at the Oil–Brine Interface: New Insights from Experiments and Molecular Dynamics Simulations. Energy & Fuels. doi:10.1021/acs.energyfuels.1c02133
dc.identifier.issn0887-0624
dc.identifier.issn1520-5029
dc.identifier.doi10.1021/acs.energyfuels.1c02133
dc.identifier.urihttp://hdl.handle.net/10754/670917
dc.description.abstractThe interfacial tension (IFT) between oil and brine is a key parameter affecting the enhanced oil recovery process. Despite the several theoretical and experimental investigations on the oil–brine system, the salinity effect on the IFT of oil–brine is still not fully understood. There is a contradiction in the literature rather than consistency. In the present study, we combine molecular dynamics (MD) simulations with the pendant drop method to investigate the molecular interactions at the oil–brine interface to better understand the salinity–IFT relationship. Herein, we are taking into account the complex composition of both crude oil and brine and the pH and total acid number. Different salinity conditions have been considered ranging from deionized water to connate (formation) water. We also consider the effects of individual brines of the main alkali salts (i.e., NaCl, MgCl2, and CaCl2) that are common in carbonate reservoirs. The specificity and synergy of the molecular interactions are observed via the confrontation of the results of the mixed brines (seawater and formation water) with those of the individual brines. We observed a significant impact of the divalent cations on the oil–brine interfacial tension. Due to the specificity of the organic acid–Ca2+ type of interaction and the synergy between the different ions, complete encapsulation of the Ca2+ ions has been observed within the formation water brine. This induces the depletion of the organic acids at the interface and thus increases the IFT. Such ionic encapsulation has not been observed in the individual brines because the cation–anion (Cl–) and the cation–water interactions are strong enough to prevent the cation–acid encapsulation. The interplay between the electrostatic interactions and the cations’ dehydration-free energies is the main parameter that controls their specificity and synergy, affecting the oil–brine interfacial properties. This work provides important details on the ionic interactions influencing the interfacial properties between crude hydrocarbons and brine.
dc.description.sponsorshipThe authors acknowledge the support of the KAUST Supercomputer Lab in Thuwal, Saudi Arabia, for permission to use its computational resources and Alfahd supercomputer of the college of petroleum engineering and geosciences (CPG).
dc.publisherAmerican Chemical Society (ACS)
dc.relation.urlhttps://pubs.acs.org/doi/10.1021/acs.energyfuels.1c02133
dc.rightsThis document is the Accepted Manuscript version of a Published Work that appeared in final form in Energy & Fuels, copyright © American Chemical Society after peer review and technical editing by the publisher. To access the final edited and published work see https://pubs.acs.org/doi/10.1021/acs.energyfuels.1c02133.
dc.titleSpecificity and Synergy at the Oil–Brine Interface: New Insights from Experiments and Molecular Dynamics Simulations
dc.typeArticle
dc.identifier.journalEnergy & Fuels
dc.rights.embargodate2022-08-30
dc.eprint.versionPost-print
dc.contributor.institutionCenter for Integrative Petroleum Research (CIPR), College of Petroleum Engineering and Geosciences, King Fahd University of Petroleum and Minerals (KFUPM), Dhahran 31261, Saudi Arabia
dc.contributor.institutionDepartment of Chemistry, King Fahd University of Petroleum and Minerals (KFUPM), Dhahran 31261, Saudi Arabia
dc.date.published-online2021-08-30
dc.date.published-print2021-09-16


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