najoNanosystems: Physics, Chemistry, MathematicsНаносистемы: физика, химия, математика2220-80542305-7971Университет ИТМО10.17586/2220-8054-2023-14-2-172-177najo-127Research ArticlePHYSICSФИЗИКАStudy of ion partitioning in nanoporous materials by analytical approach and molecular modelingИсследование распределения ионов в нанопористых материалах с помощью аналитического подхода и молекулярного моделированияhttps://orcid.org/0009-0004-2988-0918ДвейкД.DweikJ.

Jalal Dweik – Professor in Mathematics and Physics

Zaytoun Abi-Samra, P.O. Box: 808, Tripoli

Jalal.douwayk@jinan.edu.lbhttps://orcid.org/0000-0003-0370-1120КоабазМ.KoabazbM.

Mahmoud Koabaz – Assistant Professor in Mathematics and Physics

Zaytoun Abi-Samra, P.O. Box: 808, Tripoli

mahmoud.koabaz@jinan.edu.lbJinan UniversityLebanon202303062025142172177Copyright © Dweik J., Koabazb M., 20252025Двейк Д., Коабаз М.Dweik J., Koabazb M.Данная работа распространяется под лицензией Creative Commons Attribution 4.0.This work is licensed under a Creative Commons Attribution 4.0 License.https://nanojournal.ifmo.ru/jour/article/view/127

Physical and chemical processes that occur in nano-confined aqueous solutions, particularly the role of “solute-interface” and “solute-solute” interactions within nanopores, are the source of filtration selectivity and require further investigation. The goal is to clarify the validity of different approximations based on the macroscopic mean field approach by comparing them with computational techniques such as Monte Carlo (GCMC) and classical molecular dynamics (MD). These techniques are used to study the distribution of ions at the water/nanopore interface. At the molecular scale, the results show that the distribution of ions depends on their size, polarizability and the structure of water when it is explicitly added to the model, which cannot be reproduced by the primitive model using the GCMC and the mean field approach based on the Poisson Boltzmann equation.

Физические и химические процессы, которые происходят в наноограниченных водных растворах, особенно роль взаимодействий «растворенное вещество-поверхность раздела» и «растворенное вещество-растворенное вещество» внутри нанопор, являются источником селективности фильтрации и требуют дальнейшего изучения. Цель состоит в том, чтобы выяснить достоверность различных приближений, основанных на макроскопическом подходе среднего поля, путем сравнения их с вычислительными методами, такими как метод Монте-Карло (GCMC) и классическая молекулярная динамика (МД). Эти методы используются для изучения распределения ионов на границе раздела вода/нанопоры. На молекулярном уровне результаты показывают, что распределение ионов зависит от их размера, поляризуемости и структуры воды, когда она явно добавляется в модель, что не может быть воспроизведено примитивной моделью, использующей GCMC и подход среднего поля, основанный на по уравнению Пуассона-Больцмана.

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The authors declare that there are no conflicts of interest present.