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...
Збережено в:
| Дата: | 2021 |
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| Автори: | , , |
| Формат: | Стаття |
| Мова: | English |
| Опубліковано: |
V.I.Vernadsky Institute of General and Inorganic Chemistry
2021
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| Онлайн доступ: | https://ucj.org.ua/index.php/journal/article/view/321 |
| Теги: |
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| Назва журналу: | Ukrainian Chemistry Journal |
Репозитарії
Ukrainian Chemistry Journal| Резюме: | 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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