TY - JOUR
T1 - Interfacial properties of the aromatic hydrocarbon + water system in the presence of hydrophilic silica
AU - Yang, Yafan
AU - Nair, Arun Kumar Narayanan
AU - Che Ruslan, Mohd Fuad Anwari
AU - Sun, Shuyu
N1 - KAUST Repository Item: Exported on 2021-12-22
Acknowledged KAUST grant number(s): OSR-2019-CRG8-4074
Acknowledgements: We thank the support from the KAUST OSR under Award No. OSR-2019-CRG8-4074.
PY - 2021/12/8
Y1 - 2021/12/8
N2 - 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.
AB - 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.
UR - http://hdl.handle.net/10754/674136
UR - https://linkinghub.elsevier.com/retrieve/pii/S0167732221029974
UR - http://www.scopus.com/inward/record.url?scp=85121004055&partnerID=8YFLogxK
U2 - 10.1016/j.molliq.2021.118272
DO - 10.1016/j.molliq.2021.118272
M3 - Article
SN - 0167-7322
VL - 346
SP - 118272
JO - Journal of Molecular Liquids
JF - Journal of Molecular Liquids
ER -