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首页> 外文会议>Annual TechConnect World Innovation Conference Expo;Annual Nanotech Conference Expo;National SBIR/STTR Conference >Molecular Modeling of Carbon-Based Electrochemical Double Layer Capacitors
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Molecular Modeling of Carbon-Based Electrochemical Double Layer Capacitors

机译：碳基电化学双层电容器的分子建模

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Electrochemical double layer capacitors (EDLCs) are energy storage elements, which are ideally suited for applications that require high power density and a long life cycle. Molecular modeling can be leveraged to gain crucial information of the storage processes in EDLCs for improving and tuning the performance. We present computational studies on carbon-based EDLCs snowing how morphologically realistic structures of the carbon electrode can be modeled efficiently. A detailed analysis of the structural properties and a comparison with experimental data will be provided. In addition, the influence of structural modifications and local environment on electrode-electrolyte interactions has been examined. Our findings indicate that the interaction between electrolyte molecules and electrode material can be linked to the performance of carbon-based EDLCs and represents thus a valuable descriptor for virtual screening experiments geared to optimizing EDLC-based energy storage systems.
机译：电化学双层电容器（EDLC）是储能元件，非常适合要求高功率密度和长寿命的应用。可以利用分子建模来获得EDLC中存储过程的关键信息，从而改善和调整性能。我们目前正在研究如何在碳基EDLC上下雪，如何有效地对碳电极的形态逼真的结构进行建模。将提供结构特性的详细分析以及与实验数据的比较。另外，已经研究了结构修饰和局部环境对电极-电解质相互作用的影响。我们的发现表明，电解质分子与电极材料之间的相互作用可以与基于碳的EDLC的性能相关联，因此代表了针对虚拟筛选实验的有价值的描述符，这些实验旨在优化基于EDLC的储能系统。

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