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首页> 外文期刊>Journal of Nuclear Physics, Material Sciences, Radiation and Applications >Agent-based Model of Oxidation Reactions of Ferrous Ions
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Agent-based Model of Oxidation Reactions of Ferrous Ions

机译：基于Agent的亚铁离子氧化反应模型

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Molecules in comets are formed through chemical oxidation reactions induced by radiation. Thesereactions can be simulated in laboratory experiments applying gamma radiation to samples at low temperatures. The kinetics of the induced reactions can be modeled by a system of coupled nonlinear ordinary differential equations describing the mass balance of all of the species involved. However, finding a traditional solution to this system is difficult because of the large number of reactions involved, the need to solve all of the equations simultaneously, and the strong dependence on the initial conditions due to the non-linear character of the equations. For each species, the mass-balance equation includes all of the reaction rates leading to production (source terms) and to destruction (sink terms). In this sense, each equation is analogous to the prey-predator model, with the sink terms consider to be the “prey” and the source terms as the “predators”. Due to this, we can use an agent-based model to follow the kinetics of the chemical reactions. In this paper, we present a code in Python for an agent-based model of the chemical oxidation of ferrous ions (Fe2+) induced by gamma radiation and in the presence of molecular oxygen. We compare the results that this code produces for molar concentrations of Fe3+over time with those obtained in the laboratory.
机译：彗星中的分子是由辐射引起的化学氧化反应形成的。这些反应可以在实验室实验中模拟，这些实验将伽马辐射应用于低温样品。诱导反应的动力学可以通过耦合非线性常微分方程组的系统来建模，该方程组描述了所涉及的所有物质的质量平衡。然而，由于涉及大量的反应，需要同时求解所有方程，并且由于方程的非线性特性而对初始条件的依赖性强，因此很难找到该系统的传统解决方案。对于每个物种，质量平衡方程包括导致生产（源项）和破坏（汇项）的所有反应速率。从这个意义上讲，每个方程都类似于捕食者-捕食者模型，其中下沉项被视为“捕食者”，源项被视为“捕食者”。因此，我们可以使用基于代理的模型来跟踪化学反应的动力学。在本文中，我们提供了一个Python代码，用于基于代理的模型，该模型基于在存在分子氧的情况下由γ辐射诱导的亚铁离子（Fe2 +）的化学氧化。我们将这段代码中随着时间推移产生的Fe3 +摩尔浓度的结果与实验室中获得的结果进行比较。

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