Enhancing Molecular Dynamics Simulations of Electrical Double Layers: From Simplified to Realistic Models

IF 16.8 2区 化学 Q1 CHEMISTRY, MULTIDISCIPLINARY
Liang Zeng, Xiangyu Ji, Jinkai Zhang, Nan Huang, Zhenxiang Wang, Ding Yu, Jiaxing Peng, Guang Feng
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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.

Abstract Image

加强电双层分子动力学模拟:从简化到现实模型
分子动力学(MD)模拟已经成为研究双层体系的有力工具,提供了对其平衡性质和动力学行为的原子性见解。这些模拟极大地促进了对关键电化学机制的理解和电化学器件的设计。然而,将模拟与现实应用的复杂性相结合仍然存在挑战。从这个角度来看,我们强调了增强MD模拟真实性的关键领域,包括改进表示电极极化的方法,改进电极和电解质模型以纳入结构和成分的复杂性,以及在考虑相关热行为的情况下模拟现实条件下的充放电过程。我们还通过多尺度建模和无量纲分析强调了将模拟结果与实验量纲相结合的重要性。克服这些挑战将使MD模拟能够促进我们对电双层行为的理解,并推动未来电化学技术发展的创新。
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来源期刊
Wiley Interdisciplinary Reviews: Computational Molecular Science
Wiley Interdisciplinary Reviews: Computational Molecular Science CHEMISTRY, MULTIDISCIPLINARY-MATHEMATICAL & COMPUTATIONAL BIOLOGY
CiteScore
28.90
自引率
1.80%
发文量
52
审稿时长
6-12 weeks
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.
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