Interfacial properties of the aromatic hydrocarbon + water system in the presence of hydrophilic silica
Type
ArticleKAUST Department
Physical Science and Engineering (PSE) DivisionEarth Science and Engineering Program
KAUST Grant Number
OSR-2019-CRG8-4074Date
2021-12-08Online Publication Date
2021-12-08Print Publication Date
2022-01Embargo End Date
2023-12-11Permanent link to this record
http://hdl.handle.net/10754/674136
Metadata
Show full item recordAbstract
Molecular dynamics simulations and density gradient theory are used to get insights into the interfacial behavior of the aromatic hydrocarbon + H2O and aromatic hydrocarbon + H2O + silica (hydrophilic) systems under geological conditions. Four aromatic hydrocarbons are considered, namely, benzene, toluene, ethylbenzene, and o-xylene. The increase in the IFT with increasing pressure for the aromatic hydrocarbon + H2O system may be explained by a negative surface excess of the aromatic hydrocarbon. These surface excesses follow the order benzene < toluene < ethylbenzene < o-xylene and are directly correlated with the aromatic-aromatic interactions. The simulated contact angles of water are in the range of about 81–93°(in many instances “degree” sign is not in the superscript) for the aromatic hydrocarbon + H2O + silica system and are almost similar for all studied aromatic hydrocarbons. Furthermore, the interfacial behavior of, for example, the aromatic hydrocarbon + H2O + silica system is compared with that of the hexane + H2O + silica system. The IFT of the hexane + H2O system is much higher than that of the aromatic hydrocarbon + H2O system. The effect of pressure on the IFT of the hexane + H2O system is much stronger than that of the aromatic hydrocarbon + H2O system. The simulated contact angle of water for the hexane + H2O + silica system is in the range of about 58–77° and is lower than that of the aromatic hydrocarbon + H2O + silica system. Interestingly, in all studied systems, thin water films are found at the silica surface in the hydrocarbon-rich region.Citation
Yang, Y., Narayanan Nair, A. K., Che Ruslan, M. F. A., & Sun, S. (2022). Interfacial properties of the aromatic hydrocarbon + water system in the presence of hydrophilic silica. Journal of Molecular Liquids, 346, 118272. doi:10.1016/j.molliq.2021.118272Sponsors
We thank the support from the KAUST OSR under Award No. OSR-2019-CRG8-4074.Publisher
Elsevier BVJournal
Journal of Molecular LiquidsAdditional Links
https://linkinghub.elsevier.com/retrieve/pii/S0167732221029974ae974a485f413a2113503eed53cd6c53
10.1016/j.molliq.2021.118272