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首页> 外文期刊>Bulletin of the American Physical Society >APS -APS March Meeting 2017 - Event - Explicit water based quasi-continuum approach for electric double layers (EDLs).
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APS -APS March Meeting 2017 - Event - Explicit water based quasi-continuum approach for electric double layers (EDLs).

机译：APS -APS 2017年3月会议-活动-电气双层（EDL）的基于水的准连续方法显式。

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Electrostatic interactions of interfacial water molecules play a dominant role in determining the distribution of ions in EDLs. Most theories for EDLs are inaccurate because they fail to include molecular effects of water, such as dielectric permittivity variation and ion hydration. On the other hand, a detailed atomic-level study of EDLs using molecular dynamics (MD) simulations can be prohibitively expensive. To address these issues, we propose a multiscale approach to simulate EDLs based on point dipole coarse-grained (CG) water model and an empirical potential-based quasi-continuum theory (EQT), which incorporates the polarization and hydration effects of water explicitly. To reproduce hydration of ions, ion-water CG potentials are developed. We demonstrate EQT for EDL by simulating NaCl aqueous electrolyte confined in slit-like capacitor channels at various ion concentrations and surface charge densities. We show that the ion and water densities from EQT agree well with the reference MD simulations. EQT is not only as accurate as MD but also orders of magnitude faster than MD. Therefore, EQT provides a multiscale framework to accurately model EDLs, which are fundamental to technological applications such as energy storage, water desalination, and biological systems.
机译：界面水分子的静电相互作用在确定EDL中离子的分布方面起主要作用。关于EDL的大多数理论是不准确的，因为它们没有包括水的分子效应，例如介电常数变化和离子水合作用。另一方面，使用分子动力学（MD）模拟对EDL进行详细的原子级研究可能会非常昂贵。为了解决这些问题，我们提出了一种基于点偶极子粗粒（CG）水模型和基于经验电势的准连续理论（EQT）的多尺度方法来模拟EDL，该方法明确地结合了水的极化和水合作用。为了重现离子的水合作用，开发了离子水CG电位。我们通过模拟各种离子浓度和表面电荷密度的狭缝状电容器通道中的NaCl水溶液电解质证明了EDL的EQT。我们表明，EQT的离子和水密度与参考MD模拟吻合得很好。 EQT不仅与MD一样准确，而且比MD快几个数量级。因此，EQT提供了一个多尺度框架来准确地对EDL进行建模，这对于诸如能量存储，水淡化和生物系统之类的技术应用而言至关重要。

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