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首页> 外文会议>AIChE Annual Meeting >Oxidation State of Solutes in Molten Salts from Ab Initio Molecular Dynamics Simulations(PPT)
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Oxidation State of Solutes in Molten Salts from Ab Initio Molecular Dynamics Simulations(PPT)

机译：AB初始分子动力学模拟（PPT）中熔融盐中溶解质的氧化状态

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Many electrochemical processes and applications utilize an ion's oxidation state.For example,electrochemical separations use oxidation state information in calculating the potential needed to separate a given constituent out of a solvent.If the oxidation state of a particular ion is not known,it must be determined,and this is typically done experimentally.For very high-temperature molten salts,experimental determination of these oxidation states is costly,therefore an ab initio molecular dynamics simulation would be preferable.However,an ion's oxidation state is not a physical observable,has no quantum mechanical operator,and is not directly computed during ab initio molecular dynamics simulations.We discuss a new method to identify the oxidation state of molten salt constituents using radial distribution functions of ab initio molecular dynamics simulations in conjunction with Bader charge analyses of the complex within which the ion is found.While the oxidation states of alkalis and halides in ionic liquids are typically intuitive,larger ions such as transition metals are much less so.This method is applied to ions using s,p,d,and f orbitals,and the accuracy of the results are discussed,and compared with existing methods and approximations such as an extensive analysis of molecular orbital and the Bader charge distribution analysis.The flexibility of this method for liquid phases was a major motivation for its development.Potential limitations of this method,such as solvent composition or solute concentration,are also discussed.
机译：许多电化学过程和应用利用离子的氧化状态。例如，电化学分离在计算分离给定组分的电位时使用氧化状态信息。如果特定离子的氧化状态未知，则必须是确定，这通常是通过实验完成的。对于非常高温的熔盐，对这些氧化状态的实验测定是昂贵的，因此优选AB初始分子动力学模拟。然而，无论是离子的氧化状态都不是物理可观察状态没有量子机械操作者，并且在AB Initio分子动力学模拟期间没有直接计算。我们讨论了使用AB Initio分子动力学模拟的径向分布函数与复合物的獾分析鉴定熔融盐成分的氧化状态的新方法在其中发现离子。碱的氧化态和离子液体中的卤化物通常是直观的，较大的离子如过渡金属的离子较少。使用S，P，D和F轨道施加到离子，并讨论了结果的精度，并与现有方法进行了比较和近似的分子轨道和较差的电荷分布分析。这种液相方法的灵活性是其发展的主要动机。还讨论了该方法的这种方法的局限性，例如溶剂组合物或溶质浓度。 。

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