Open AccessCONTINUUM ELECTROSTATICS INVESTIGATION OF IONIC MICELLES USING ATOMISTIC MODELS
Author(s) -
Vladimir Farafonov,
Alexander V. Lebed,
Nikolay O. MchedlovPetrossyan
Publication year - 2021
Publication title -
ukraïnsʹkij hìmìčnij žurnal
Language(s) - English
Resource type - Journals
eISSN - 2708-129X
pISSN - 2708-1281
DOI - 10.33609/2708-129x.87.06.2021.55-69
Subject(s) - micelle , electrostatics , ionic bonding , poisson–boltzmann equation , bromide , pulmonary surfactant , sodium dodecyl sulfate , molecular dynamics , chemistry , chemical physics , thermodynamics , computational chemistry , materials science , ion , physics , inorganic chemistry , chromatography , organic chemistry , aqueous solution
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.