surfactant micelle, Stern layer, electrostatic potential, Poisson – Boltzmann equation, solvent-accessible surface.

How to Cite

Farafonov, V., Lebed, A., & Mchedlov-Petrossyan, N. (2021). CONTINUUM ELECTROSTATICS INVESTIGATION OF IONIC MICELLES USING ATOMISTIC MODELS. Ukrainian Chemistry Journal, 87(6), 55-69.


The key parameter related to the structure of the electric double layer of ionic surfactant micelles – electrostatic potential – is considered. A brief overview of experimental methods and theoretical models for estimating electrostatic potential- is given. The calculating method for the electrostatic potential based on a numerical solution of the Poisson-Boltzmann equation using an atomistic model of anionic surfactant micelle - is proposed. The parameters necessary for the construction of atomistic models - are obtained from molecular dynamic modeling.  The electrostatic potentials for the micelles of sodium dodecyl sulfate and cetyltrimethylammonium bromide at different ionic strengths - were calculated by this method. The results are discussed in comparison with the values calculated in the simplified model, the Ohshima – Healy – White equation.


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