jamtJournal of Advanced Materials and TechnologiesJournal of Advanced Materials and Technologies2782-21922782-2206ФГБОУ ВО «ТГТУ»10.17277/jamt-2025-10-04-364-375jamt-83Research ArticleМатериалы для энергетики и охраны окружающей среды, фотовольтаика следующего поколения и зеленые технологииMaterials for energy and environment, next-generation photovoltaics, and green technologiesРоль исследования ландшафта потенциальной энергии в разработке новых электролитных растворовThe role of potential energy landscape exploration in the development of new electrolyte solutionshttps://orcid.org/0000-0003-0723-4080АндрееваН. А.AndreevaN. A.

Андреева Надежда Анатольевна, кандидат физико-математических наук, доцент

ул. Политехническая, 29, Санкт-Петербург, 195251, Российская Федерация

Nadezhda A. Andreeva, Cand. Sc. (Phys. and Math.),Associate Professor

29, Politekhnicheskaya St., Saint Petersburg, 195251, Russian Federation

nadezhda.a.andreeva@gmail.comhttps://orcid.org/0000-0002-3399-6567ЧабанВ. В.ChabanV. V.

Чабан Виталий Витальевич, доктор химических наук, профессор

ул. Алека Манукяна, 1, Ереван, 0025, Республика Армения

Vitaly V. Chaban, D. Sc. (Chem.), Professor

1, Alek Manukyan St., Yerevan, 0025, Republic of Armenia

vvchaban@gmail.comСанкт-Петербургский политехнический университет Петра ВеликогоРоссияPeter the Great St. Petersburg Polytechnic UniversityRussian FederationЕреванский государственный университетАрменияYerevan State UniversityArmenia202524022026104364375Copyright © Андреева Н.А., Чабан В.В., 20262026Андреева Н.А., Чабан В.В.Andreeva N.A., Chaban V.V.Данная работа распространяется под лицензией Creative Commons Attribution 4.0.This work is licensed under a Creative Commons Attribution 4.0 License.https://jamt.elpub.ru/jour/article/view/83

Разработка новых электролитных растворов с улучшенными характеристиками является ключевой задачей для создания высокоэффективных аккумуляторов, топливных элементов, суперконденсаторов и других электрохимических устройств. Исследование ландшафта потенциальной энергии (ЛПЭ) играет важную роль в этом процессе, предоставляя информацию о взаимодействиях между компонентами раствора на молекулярном уровне. В данной работе рассмотрена практика применения методов исследования ЛПЭ, основанных на классических и квантово-химических алгоритмах, для анализа структуры, динамики и термодинамических свойств электролитных растворов. Подробно рассматриваются межмолекулярные и ион-молекулярные взаимодействия на микроскопическом уровне, определяющие макроскопические свойства электролитного раствора. Подчеркнута важность идентификации стабильных конфигураций ионов и их сольватов. Анализ ЛПЭ позволяет систематически определять наиболее вероятные структуры и комплексы, образующиеся в растворе, что важно для понимания механизмов ионного транспорта. Исследование ЛПЭ позволяет определить энергетические барьеры, которые необходимо преодолеть для миграции ионов, что связано с проводимостью электролита. Применение методов исследования ЛПЭ в сочетании с экспериментальными данными открывает новые возможности для рационального дизайна электролитных растворов с требуемыми физико-химическими свойствами. 

The development of new electrolyte solutions with improved characteristics is a key challenge for creating highperformance batteries, fuel cells, supercapacitors, and other electrochemical devices. The study of the potential energy landscape (PEL) plays an important role in this process, providing information about the interactions between solution components at the molecular level. In this work, we review the practice of applying PEL research methods based on classical and quantum-chemical algorithms to analyze the structure, dynamics, and thermodynamic properties of electrolyte solutions. Intermolecular and ion-molecular interactions at the microscopic level, which determine the macroscopic properties of the electrolyte solution, are considered in detail. The importance of identifying stable configurations of ions and their solvates is emphasized. PEL analysis allows for the systematic determination of the most probable structures and complexes formed in solution, which is important for understanding ion transport mechanisms. The study of the PEL allows for the determination of the energy barriers that must be overcome for ion migration, which is related to the conductivity of the electrolyte. The application of PEL research methods in combination with experimental data opens up new possibilities for the rational design of electrolyte solutions with desired physicochemical properties. 

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