Applied electrochemistry plays a key role in many technologies, such as Li-ion batteries, fuel cells, supercapacitors, solar cells, etc. It is therefore at the core of many research programs all over the world. However, fundamental electrochemical investigations remain scarce. In particular, electrochemistry is among the fields for which the gap between theory and experiment is the largest. From the computational point of view, there is no classical molecular dynamics (MD) software devoted to the simulation of electrochemical systems while other fields such as biochemistry or material science have dedicated tools. "MetalWalls" (MW), a MD code dedicated to electrochemistry, fills this gap. Its main originality is the inclusion of a series of methods which allow a constant electrical potential to be applied to the electrode materials. It also allows the simulation of bulk liquids or solids using the polarizable ion model and the aspherical ion model. MW is designed to be used on high-performance computers and it has already been employed in a number of scientific publications. It was for example used to study the charging mechanism of supercapacitors, nanoelectrowetting and water desalination devices.

中文翻译：

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MetalWalls：专门用于模拟电化学系统的经典分子动力学软件

应用电化学在许多技术中起着关键作用，例如锂离子电池，燃料电池，超级电容器，太阳能电池等。因此，它是全世界许多研究计划的核心。但是，基本的电化学研究仍然很少。特别地，电化学是理论和实验之间的差距最大的领域。从计算的角度来看，没有专门用于模拟电化学系统的经典分子动力学（MD）软件，而其他领域（如生物化学或材料科学）具有专用工具。专门用于电化学的MD代码“ MetalWalls”（MW）填补了这一空白。它的主要创意是采用了一系列方法，可以将恒定的电势施加到电极材料上。它还允许使用可极化离子模型和非球面离子模型来模拟大块液体或固体。MW被设计用于高性能计算机，并且已经在许多科学出版物中使用。例如，它被用于研究超级电容器，纳米电润湿和水脱盐设备的充电机理。