Molecular dynamics study of the effect of inorganic salts on the monolayer of four surfactants at the oil/water interface

Abstract

The molecular dynamics (MD) simulation method was used to simulate the aggregation of four types of surfactants at the oil/water interface. The effect of different cations such as Na⁺, Mg²⁺ and Ca²⁺ was compared. The results show that the interaction between different types and concentrations of cationic and head group of surfactants causes the surfactant adsorption layer to bend and changes the aggregation morphology of the micelles. The radial distribution function (RDF) of the surfactant head groups with water molecules and cations is calculated. The calculated results show that it exists a chemical hydration layer and a physical hydration layer between the surfactant head groups and the water molecules. Cation has different degrees of impact, thus changes the original hydration structure. Nonionic and zwitterion surfactants have good salt resistance. Potential of Mean Force (PMF) was used to analyze the energy change when the cation interacted with the polar head. The nonionic and zwitterion surfactants are determined to have a good oil displacement effect even under the conditions of high calcium-magnesium mineralization. The present results could help in choosing surfactants used in oil/water with inorganic salts.

Graphical Abstract

Keywords:

• Potential of mean force (PMF)
• molecular dynamics simulation
• radial distribution function (RDF)
• salt tolerance

Acknowledgements

This work is supported by the National Basic Research Program of China (2012CB723308), the National Natural Science Foundation of China (51337002, 21201059, and 50977019).