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Improved modeling of electrified interfaces using the effective screening medium method

机译：使用有效屏蔽介质方法改进电气接口的建模

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摘要

An update of the effective screening medium (ESM) method [Otani and Sugino, Phys. Rev. B 73, 115407 (2006)] is presented, extending the ability to simulate electrified interfaces in an efficient and flexible way. The need for an artificial vacuum buffer between the molecular system and the screening medium is removed by defining a smooth transition of the ESM dielectric permittivity (smooth ESM), precluding numerical instabilities when molecules come in contact with the ESM. Moreover, at short distances, the smooth ESM acts as a repulsive wall, and thus the simulation cell can serve as a natural container for molecules in molecular-dynamics simulations. Consequently, the smooth ESM method is a substantial advancement in modeling solid-liquid interfaces under electric bias.
机译：有效筛选介质（ESM）方法的更新[Otani and Sugino，Phys。提出了修订版B 73，115407（2006）]，以有效和灵活的方式扩展了模拟电气接口的能力。通过定义ESM介电常数（平滑的ESM）的平滑过渡，排除了分子与ESM接触时的数值不稳定性，从而消除了分子系统与筛选介质之间对人工真空缓冲液的需要。此外，在短距离内，光滑的ESM充当排斥壁，因此模拟单元可以充当分子动力学模拟中分子的天然容器。因此，光滑的ESM方法是在电偏压下对固液界面建模的实质性进步。

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  • 来源
    《Physical review》 |2013年第15期|155427.1-155427.4|共4页
  • 作者

    Ikutaro Hamada; Osamu Sugino; Nicephore Bonnet; Minoru Otani;

  • 作者单位

    International Center for Materials Nanoarchitectonics (WPI-MANA), National Institute for Materials Science (NIMS), Tsukuba 305-0044, Japan;

    Institute for Solid State Physics, University of Tokyo, Kashiwa 277-8581, Japan;

    Institute for Solid State Physics, University of Tokyo, Kashiwa 277-8581, Japan,Nanosystem Research Institute, National Institute of Advanced Industrial Science and Technology (AIST), Tsukuba 305-8568, Japan;

    Nanosystem Research Institute, National Institute of Advanced Industrial Science and Technology (AIST), Tsukuba 305-8568, Japan;

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  • 正文语种 eng
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  • 关键词

    electron states at surfaces and interfaces; liquidsolid interfaces;

    机译：表面和界面的电子态;液固界面;

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