nucВестник НЯЦ РКNNC RK Bulletin1729-75161729-7885Национальный ядерный центр Республики Казахстан10.52676/1729-7885-2025-4-127-141nuc-922Research ArticleСтатьиМОДЕЛИРОВАНИЕ ФОТОЭЛЕКТРОХИМИЧЕСКОГО РАСЩЕПЛЕНИЯ ВОДЫ: НА ПУТИ К СОЗДАНИЮ КОМПЛЕКСНОЙ СИСТЕМЫ МОДЕЛИРОВАНИЯPHOTOELECTROCHEMICAL WATER SPLITTING SIMULATION: TOWARD A COMPREHENSIVE MODELING FRAMEWORKhttps://orcid.org/0000-0002-4577-6510БакрановН.BakranovN.

Алматы

Almaty

bakranov@gmail.comhttps://orcid.org/0000-0002-1743-7028СейтовБ.SeitovB.

Туркестан

 

Turkestan

bekbolat.seitov@ayu.edu.kzhttps://orcid.org/0000-0002-0793-9905БакрановаД.BakranovaD.

Каскелен

Kaskelen

dinabakranova@gmail.comhttps://orcid.org/0000-0003-3218-461XФаттахиЭ.FattahiE.

Сакарья

Тебриз

Sakarya, Turkey

Tabriz

elhamfattahi77100@gmail.comhttps://orcid.org/0000-0002-7362-6173ЧорухА.CoruhA.

Сакарья

Sakarya

coruh@sakarya.edu.trhttps://orcid.org/0000-0001-5580-4266НиаеиА.NiaeiA.

Сакарья

Sakarya

aliniaei@sakarya.edu.trResearch Group altAir Nanolab ТООКазахстанResearch Group altAir Nanolab LLPKazakhstanМеждународный казахско-турецкий университет имени Х.А. ЯсавиКазахстанAhmet Yassawi UniversityKazakhstanSDU University, Факультет инженерии и естественных наукКазахстанSDU University, Faculty of Engineering & Natural SciencesKazakhstanКафедра физики, факультет естественных наук, Университет Сакарья; Кафедра химической инженерии, Тебризский университетИранDepartment of Physics, Faculty of Science, Sakarya University; Department of Chemical Engineering, University of TabrizIslamic Republic of IranКафедра физики, факультет естественных наук, Университет СакарьяТурцияDepartment of Physics, Faculty of Science, Sakarya UniversityTurkey20250812202504127141Copyright © Бакранов Н., Сейтов Б., Бакранова Д., Фаттахи Э., Чорух А., Ниаеи А., 20252025Бакранов Н., Сейтов Б., Бакранова Д., Фаттахи Э., Чорух А., Ниаеи А.Bakranov N., Seitov B., Bakranova D., Fattahi E., Coruh A., Niaei A.Данная работа распространяется под лицензией Creative Commons Attribution 4.0.This work is licensed under a Creative Commons Attribution 4.0 License.https://journals.nnc.kz/jour/article/view/922

В данном исследовании представлена комплексная вычислительная платформа, объединяющая физическое моделирование и подходы, основанные на данных, для анализа и оптимизации фотоэлектрохимических (ФЭХ) систем разложения воды. Используя COMSOL Multiphysics 6.1 и MATLAB, моделируются ключевые электрохимические процессы, такие как линейная вольтамперометрия (ЛВА) и электрохимическая импедансная спектроскопия (ЭИС). Мультифизическая среда COMSOL позволяет напрямую учитывать параметры электролита, фотофизические свойства полупроводников и распределение тока, в то время как MATLAB позволяет настраивать пользовательское моделирование поведения импеданса и предиктивный анализ ЛВА с использованием искусственных нейронных сетей (ИНС). Благодаря сочетанию вычислительной гидродинамики (ВГД), машинного обучения и экспериментальной проверки предлагаемая методология обеспечивает глубокое понимание процесса генерации водорода под действием света на полупроводниковых электродах, таких как ZnO/BiVO4. Сравнительный анализ результатов моделирования показывает, что COMSOL и MATLAB обеспечивают согласованные результаты, при этом COMSOL демонстрирует превосходную гибкость, точность и простоту использования, особенно для систем, подверженных влиянию переменных физических и химических условий. В исследовании дополнительно рассматриваются моделирование двухфазного потока, тестирование независимости сеток и влияние пузырьков газа на проводимость электролита. Полученные результаты способствуют разработке эффективных масштабируемых систем электрохимического синтеза (PEC) для производства чистого водорода и закладывают основу для будущей интеграции гибридного моделирования и методов искусственного интеллекта в исследования возобновляемой энергетики.

This study presents a comprehensive computational framework that integrates physics-based modeling and data-driven approaches for analyzing and optimizing photoelectrochemical (PEC) water splitting systems. Utilizing COMSOL Multiphysics 6.1 and MATLAB, we simulate key electrochemical behaviors such as linear sweep voltammetry (LSV) and electrochemical impedance spectroscopy (EIS). COMSOL’s multiphysics environment allows for the direct incorporation of electrolyte parameters, semiconductor photophysics, and current distribution, while MATLAB enables custom modeling of impedance behavior and predictive LSV analysis using artificial neural networks (ANNs). By coupling computational fluid dynamics (CFD), machine learning, and experimental validation, the proposed methodology provides an in-depth understanding of light-driven hydrogen generation on semiconductor electrodes such as ZnO/BiVO4. Comparative analysis of simulation results shows that COMSOL and MATLAB produce consistent outputs, yet COMSOL demonstrates superior flexibility, accuracy, and ease of use, especially for systems influenced by variable physical and chemical conditions. The study further explores two-phase flow modeling, mesh independence testing, and the influence of gas bubbles on electrolyte conductivity. The findings contribute to the development of efficient, scalable PEC systems for clean hydrogen production and offer a foundation for future integration of hybrid simulation and AI techniques in renewable energy research.

фотоэлектрохимическое расщепление водыCOMSOL MultiphysicsMATLABэлектрохимическая импедансная спектроскопияискусственные нейронные сетипроизводство водородаэлектрохимическое моделированиеphotoelectrochemical water splittingCOMSOL MultiphysicsMATLABelectrochemical impedance spectroscopyartificial neural networkshydrogen productionelectrochemical modelingThe author(s) declare that financial support was received for the research, authorship, and/or publication of this article. 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The authors declare that there are no conflicts of interest present.