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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Development of a reactive force field for iron-oxyhydroxide systems
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Development of a reactive force field for iron-oxyhydroxide systems

机译：羟基氧化铁系统反作用力场的开发

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摘要

We adopt a classical force field methodology, ReaxFF, which is able to reproduce chemical reactions, and train its parameters for the thermodynamics of iron oxides as well as energetics of a few iron redox reactions. Two parametrizations are developed, and their results are compared with quantum calculations or experimental measurements. In addition to training, two test cases are considered: the lattice parameters of a selected set of iron minerals, and the molecular dynamics simulation of a model for α-FeOOH (goethite)-water interaction. Reliability and limitations of the developed force fields in predicting structure and energetics are discussed.
机译：我们采用经典的力场方法ReaxFF，它能够复制化学反应，并为氧化铁的热力学以及一些铁氧化还原反应的能量学训练其参数。开发了两个参数化，并将它们的结果与量子计算或实验测量进行比较。除训练外，还考虑了两个测试用例：一组选定的铁矿物质的晶格参数，以及α-FeO​​OH（针铁矿）-水相互作用模型的分子动力学模拟。讨论了发达的力场在预测结构和能量学方面的可靠性和局限性。

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