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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Applied Potentials in Variable-Charge Reactive Force Fields for Electrochemical Systems
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Applied Potentials in Variable-Charge Reactive Force Fields for Electrochemical Systems

机译：电化学系统可变电荷反应力场中的应用电位

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摘要

An atomic description of water dynamics and electrochemical properties at electrode–electrolyte interfaces is presented using molecular dynamics with the third generation of the charge-optimized many-body (COMB3) potential framework. Externally applied potentials in electrochemical applications were simulated by offsetting electronegativity on electrode atoms. This approach is incorporated into the variable charge scheme within COMB3 and is used to investigate electrochemical systems consisting of two Cu electrodes and a water electrolyte with varying concentrations of hydroxyls (OH~(–)) and protons (H~(+)). The interactions between the electronegativity offset method and the charge equilibration method in a variable charge scheme are analyzed. In addition, a charge equilibration method for electrochemical applications is proposed, where the externally applied potentials are treated by the electronegativity offset on the electrodes thus enforcing charge neutrality on the electrolyte. This method is able to qualitatively capture the relevant electrochemistry and predict consistently correct voltages with precalibration.
机译：利用分子动力学呈现电极 - 电解质接口的水动力学和电化学性质的原子描述，其中使用分子动力学与电荷优化的多体（Comb3）电位框架。通过在电极原子上偏移电负性来模拟电化学应用中的外部施用电位。该方法被纳入Comb3内的可变电荷方案中，用于研究由两个Cu电极和具有不同羟基浓度（OH〜（ - ））和质子（H〜（+）的水电解质组成的电化学系统。分析了电信管偏移方法与可变充电方案中的电荷平衡方法之间的相互作用。另外，提出了一种用于电化学应用的电荷平衡方法，其中通过电极上的电负性偏移处理外部施加电位，从而在电解质上强制电荷中位。该方法能够定性地捕获相关电化学，并预测始终如一的具有突变率的电压。

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    Tao Liang; Andrew C. Antony; Sneha A. Akhade; Michael J. Janik; Susan B. Sinnott;

  • 作者单位

    Department of Materials Science and Engineering and Department of Chemical Engineering The Pennsylvania State University University Park Pennsylvania 16802 United States;

    Department of Materials Science and Engineering and Department of Chemical Engineering The Pennsylvania State University University Park Pennsylvania 16802 United States;

    Department of Materials Science and Engineering and Department of Chemical Engineering The Pennsylvania State University University Park Pennsylvania 16802 United States;

    Department of Materials Science and Engineering and Department of Chemical Engineering The Pennsylvania State University University Park Pennsylvania 16802 United States;

    Department of Materials Science and Engineering and Department of Chemical Engineering The Pennsylvania State University University Park Pennsylvania 16802 United States;

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  • 正文语种 eng
  • 中图分类 物理化学（理论化学）、化学物理学;
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