Abstract
Water flooding is a secondary oil recovery process where oil from porous rocks is displaced by high-pressure water. Often, water with high salinity was used in this process. In this work, the effects of metal cations on interfacial properties of oil–water-surfactant flooding systems were investigated using molecular dynamics simulation. The results show that the addition of metal cations can cause a slight decrease of the interfacial thickness and the greatly enhanced interaction between the polar head group of surfactant and water molecules, which effectively restrain the water molecules nearby the polar head group. The diffusion coefficients of water molecules in oil–water-surfactant system decrease in the presence of the metal cations. The results of the interface information energy show that the addition of metal cations makes the oil–water-surfactant system more stable. The order parameter analysis showed that the surfactant molecules become more ordered in the normal direction of the interface. Our results demonstrated that the enhanced interaction between water molecules and surfactant head groups due to the existence of metal cations is the driving factor for the change of interfacial properties, especially the interfacial orientation of surfactants. In brief, the most important contribution of our work is the first demonstration of that the enhanced interaction between water molecules and surfactant head groups due to the existence of certain metal cations is the driving factor for the change of interfacial properties especially the interfacial orientation of surfactants. Our work should be valuable for the understanding of interfacial phenomenon of oil–water-surfactant systems and their industrial applications such as for oil displacement.
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Abbreviations
- E :
-
The total potential energy
- E non-bonded :
-
The non-bonded interaction
- E bond :
-
The bond-stretching potential
- E angle :
-
The angle-bending potential
- E torsion :
-
The torsion-energy potential
- K bond :
-
The force constant of the bond harmonic
- r i :
-
The bond distance
- r 0 :
-
The equilibrium bond length
- K angle :
-
The force constant of the angle
- θ i :
-
The value of the angle
- θ 0 :
-
The equilibrium value of the angle
- V i :
-
The dihedral coefficients
- q i :
-
The charge of atom i
- ε 0 :
-
The dielectric permittivity constant of the vacuum
- r ij :
-
The distance between two atoms i and j
- ε ij :
-
The energy minima for the LJ interactions of atoms i and j
- σ ij :
-
The interatomic separation at zero potential
- IFE:
-
The interface formation energy
- E total :
-
The energy of the whole system
- E ss :
-
The energy of one single surfactant molecule
- E 0 :
-
The energy of a bare decane-water system
- g ij(r):
-
The radial distribution function
- n :
-
The number of surfactant molecules
- MSD:
-
The mean square displacement
- N :
-
The number of water molecules
- D :
-
Diffusion coefficients
- S :
-
Order parameter
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Acknowledgements
The authors gratefully acknowledge the financial support of the National Natural Science Foundation of China (No. 51776165, No. 51961130386). This work was also supported by the China Fundamental Research Funds for the Central Universities.
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Sun, L., Zhang, K., Zhao, Q. et al. Molecular Dynamics Study on the Effects of Metal Cations on Microscale Interfacial Properties of Oil–Water-Surfactant System. Transp Porous Med 140, 629–642 (2021). https://doi.org/10.1007/s11242-020-01501-1
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DOI: https://doi.org/10.1007/s11242-020-01501-1