分子动力学模拟电解质对阴非离子表面活性剂界面行为的影响

doi:10.3866/PKU.WHXB201602186

Abstract

Abstract:

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

Zi-Yu LIU,Qi LIAO,Zhi-Qiang JIN,Lei ZHANG,Lu ZHANG. Effect of Electrolytes on the Interfacial Behavior of Nonionic-Anionic Surfactant Solutions Using Molecular Dynamics Simulations[J]. Acta Phys. -Chim. Sin. 2016, 32(5), 1168-1174. doi: 10.3866/PKU.WHXB201602186

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

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