Acta Phys. -Chim. Sin. ›› 2016, Vol. 32 ›› Issue (5): 1168-1174.doi: 10.3866/PKU.WHXB201602186

• ARTICLE • Previous Articles     Next Articles

Effect of Electrolytes on the Interfacial Behavior of Nonionic-Anionic Surfactant Solutions Using Molecular Dynamics Simulations

Zi-Yu LIU1,*(),Qi LIAO2,Zhi-Qiang JIN1,Lei ZHANG1,Lu ZHANG1,*()   

  1. 1 Technical Institute of Physics and Chemistry, Chinese Academy of Sciences, Beijing 100190, P. R. China
    2 Technical Institute of Chemistry, Chinese Academy of Sciences, Beijing 100190, P. R. China
  • Received:2016-01-12 Published:2016-05-07
  • Contact: Zi-Yu LIU,Lu ZHANG;


The effect of electrolytes on the interfacial behavior of nonionic-anionic surfactant solutions is studied using molecular dynamics (MD) simulations. The z-dependent surfactant density, radial distribution, coordination number, spatial distribution function, and mean-squared displacement are used to analyze the interaction of electrolytes and surfactants. Based on our simulated results, the three counter ions Na+, Ca2+, and Mg2+ have an effect on the hydration shell structure. On a micro level, the binding strength of the Na2+ counter ion is less than Ca2+, which is less than Mg2+, and this simulated result is consistent with the experimental results. The diffusion results can explain the interfacial tension (IFT) equilibrium time and have a significant effect on the optimal mixture method.

Key words: Molecular dynamics simulation, Electrolyte, Nonionic-anionic surfactant, Hydration shell, Interaction