Liang Zeng, Xiangyu Ji, Jinkai Zhang, Nan Huang, Zhenxiang Wang, Ding Yu, Jiaxing Peng, Guang Feng
{"title":"Enhancing Molecular Dynamics Simulations of Electrical Double Layers: From Simplified to Realistic Models","authors":"Liang Zeng, Xiangyu Ji, Jinkai Zhang, Nan Huang, Zhenxiang Wang, Ding Yu, Jiaxing Peng, Guang Feng","doi":"10.1002/wcms.70009","DOIUrl":null,"url":null,"abstract":"<div>\n \n <p>Molecular dynamics (MD) simulations have become a powerful tool for studying double-layer systems, offering atomistic insights into their equilibrium properties and dynamic behaviors. These simulations have significantly advanced the understanding of key electrochemical mechanisms and the design of electrochemical devices. However, challenges remain in aligning simulations with the complexities of realistic applications. In this perspectiv, we highlight critical areas for enhancing the realism of MD simulations, including refining methods for representing electrode polarization, improving electrode and electrolyte models to incorporate structural and compositional complexities, and simulating charging and discharging processes under realistic conditions while considering associated thermal behaviors. We also stress the importance of scaling simulation results to experimental dimensions through multiscale modeling and dimensionless analysis. Overcoming these challenges will allow MD simulations to advance our understanding of electrical double-layer behaviors and drive innovations in the development of future electrochemical technologies.</p>\n </div>","PeriodicalId":236,"journal":{"name":"Wiley Interdisciplinary Reviews: Computational Molecular Science","volume":"15 2","pages":""},"PeriodicalIF":16.8000,"publicationDate":"2025-03-23","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":null,"platform":"Semanticscholar","paperid":null,"PeriodicalName":"Wiley Interdisciplinary Reviews: Computational Molecular Science","FirstCategoryId":"92","ListUrlMain":"https://onlinelibrary.wiley.com/doi/10.1002/wcms.70009","RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q1","JCRName":"CHEMISTRY, MULTIDISCIPLINARY","Score":null,"Total":0}
引用次数: 0
Abstract
Molecular dynamics (MD) simulations have become a powerful tool for studying double-layer systems, offering atomistic insights into their equilibrium properties and dynamic behaviors. These simulations have significantly advanced the understanding of key electrochemical mechanisms and the design of electrochemical devices. However, challenges remain in aligning simulations with the complexities of realistic applications. In this perspectiv, we highlight critical areas for enhancing the realism of MD simulations, including refining methods for representing electrode polarization, improving electrode and electrolyte models to incorporate structural and compositional complexities, and simulating charging and discharging processes under realistic conditions while considering associated thermal behaviors. We also stress the importance of scaling simulation results to experimental dimensions through multiscale modeling and dimensionless analysis. Overcoming these challenges will allow MD simulations to advance our understanding of electrical double-layer behaviors and drive innovations in the development of future electrochemical technologies.
期刊介绍:
Computational molecular sciences harness the power of rigorous chemical and physical theories, employing computer-based modeling, specialized hardware, software development, algorithm design, and database management to explore and illuminate every facet of molecular sciences. These interdisciplinary approaches form a bridge between chemistry, biology, and materials sciences, establishing connections with adjacent application-driven fields in both chemistry and biology. WIREs Computational Molecular Science stands as a platform to comprehensively review and spotlight research from these dynamic and interconnected fields.