КОНТИНУАЛЬНО-ЕЛЕКТРОСТАТИЧНЕ ДОСЛІДЖЕННЯ ЙОННИХ МІЦЕЛ ІЗ ВИКОРИСТАННЯМ АТОМІСТИЧНИХ МОДЕЛЕЙ

• Datum: 2021
• Автори та афіліації: Vladimir Farafonov — V. N. Karazin Kharkiv National University; Alexander Lebed — V. N. Karazin Kharkiv National University, Svobody sq., 4, Kharkiv, 61022, Ukraine; Nikolay Mchedlov-Petrossyan — V. N. Karazin Kharkiv National University, Svobody sq., 4, Kharkiv, 61022, Ukraine
• Ключові слова: keywords
• Hauptverfasser: Farafonov, Vladimir, Lebed, Alexander, Mchedlov-Petrossyan, Nikolay
• Format: Artikel
• Sprache: Englisch
• Veröffentlicht: V.I.Vernadsky Institute of General and Inorganic Chemistry 2021
• Online Zugang: https://ucj.org.ua/index.php/journal/article/view/321
• Назва журналу: Ukrainian Chemistry Journal

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.