КОНТИНУАЛЬНО-ЕЛЕКТРОСТАТИЧНЕ ДОСЛІДЖЕННЯ ЙОННИХ МІЦЕЛ ІЗ ВИКОРИСТАННЯМ АТОМІСТИЧНИХ МОДЕЛЕЙ
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 electrostat...
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| Date: | 2021 |
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| Main Authors: | , , |
| Format: | Article |
| Language: | English |
| Published: |
V.I.Vernadsky Institute of General and Inorganic Chemistry
2021
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| Online Access: | https://ucj.org.ua/index.php/journal/article/view/321 |
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| Journal Title: | Ukrainian Chemistry Journal |
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Ukrainian Chemistry Journal| Summary: | 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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