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首页> 外文期刊>Computer physics communications >Highly detailed computational study of a surface reaction model with diffusion: Four algorithms analyzed via time-dependent and steady-state Monte Carlo simulations
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Highly detailed computational study of a surface reaction model with diffusion: Four algorithms analyzed via time-dependent and steady-state Monte Carlo simulations

机译：具有扩散的表面反应模型的高度详细计算研究：通过时间依赖和稳态蒙特卡罗模拟分析了四种算法

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In this work, we present an extensive computational study on the Ziff-Gulari-Barshad (ZGB) model extended in order to include the spatial diffusion of oxygen atoms and carbon monoxide molecules, both adsorbed on the surface. In our approach, we consider two different protocols to implement the diffusion of the atoms/molecules and two different ways to combine the diffusion and adsorption processes resulting in four different algorithms. The influence of the diffusion on the continuous and discontinuous phase transitions of the model is analyzed through two very well established methods: the time-dependent Monte Carlo simulations and the steady-state Monte Carlo simulations. We also use an optimization method based on a concept known as coefficient of determination to construct color maps and obtain the phase transitions when the parameters of the model vary. This method was proposed recently to locate nonequilibrium second-order phase transitions and has been successfully used in both systems: with defined Hamiltonian and with absorbing states. The results obtained via time-dependent Monte Carlo simulation along with the coefficient of determination are corroborated by traditional steady-state Monte Carlo simulations also performed for the four algorithms. Finally, we analyze the finite-size effects on the results, as well as, the influence of the number of runs on the reliability of our estimates. (C) 2018 Elsevier B.V. All rights reserved.
机译：在这项工作中，我们对Ziff-Gulari-Barshad（ZGB）模型提供了广泛的计算研究，以便包括吸附在表面上的氧原子和一氧化碳分子的空间扩散。在我们的方法中，我们考虑了两种不同的协议来实现原子/分子的扩散和两种不同的方式来组合扩散和吸附过程，从而产生四种不同的算法。通过两个非常成熟的方法分析了扩散对模型的连续和不连续相变的影响：时间依赖的蒙特卡罗模拟和稳态蒙特卡罗模拟。我们还使用基于称为确定系数的概念的优化方法来构建颜色映射并在模型的参数变化时获得相位转换。最近提出了该方法以定位非QuiriBrium二阶相转变，并已在两个系统中成功使用：定义的哈密顿和吸收状态。通过时间依赖的蒙特卡罗模拟获得的结果以及通过传统的稳态蒙特卡罗模拟来证实，也对四种算法进行了证实。最后，我们分析了对结果的有限尺寸影响，以及对我们估计可靠性运行的影响。 （c）2018 Elsevier B.v.保留所有权利。

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