CO长程催化氧化Ziff-Gulari-Barshad模型临界性质的蒙特卡罗模拟
Monte Carlo Simulations of the Critical Properties of a Ziff-Gulari-Barshad model of Catalytic CO Oxidation with Long-range Reactivity
摘要：
Ziff-Gulari-Barshad（ZGB）模型是一氧化碳（CO）在催化剂表面氧化反应的简化模型，广泛用于研究非平衡相变的性质。特别是，它表现出一个非平衡，不连续的反应和CO中毒相之间的过渡。如果允许CO解吸速率（$k$）为非零，则相变线终止于临界点（$k_{c}$）。在这项工作中，而不是限制CO和原子氧（O）反应，形成二氧化碳（CO $_{2}$），只有当它们被吸附在紧密接近，我们考虑一个修改后的模型，其中包括一个可调的概率吸附CO和O原子远离晶格上的反应。我们采用大规模的蒙特卡罗模拟系统的大小高达240 $\times$ 240晶格的网站，使用交叉的四阶累积量来研究该系统的临界性能。我们发现，非平衡临界点的变化，从二维伊辛普适类的平均场普适类后，即使是一个弱的长程反应机制。这一结论得到了累积量不动点值、簇渗流概率、相关长度有限尺寸标度性质和临界指数比$β/ ν$的测量结果的支持。所观察到的行为与\emph{equilibrium} Ising铁磁体的行为是一致的，并具有额外的弱长程相互作用[T. Nakada，P. A. Rikvold，T. Mori，M. Nishino和S. Miyashita，Phys.Rev.B84，054433（2011）]。大的系统尺寸和四阶累积量的使用也使得能够确定具有CO解吸的原始ZGB模型的临界点的精度提高。
英文摘要：
The Ziff-Gulari-Barshad (ZGB) model, a simplified description of the oxidation of carbon monoxide (CO) on a catalyst surface, is widely used to study properties of nonequilibrium phase transitions. In particular, it exhibits a nonequilibrium, discontinuous transition between a reactive and a CO poisoned phase. If one allows a nonzero rate of CO desorption ($k$), the line of phase transitions terminates at a critical point ($k_{c}$). In this work, instead of restricting the CO and atomic oxygen (O) to react to form carbon dioxide (CO$_{2}$) only when they are adsorbed in close proximity, we consider a modified model that includes an adjustable probability for adsorbed CO and O atoms located far apart on the lattice to react. We employ large-scale Monte Carlo simulations for system sizes up to 240$\times$240 lattice sites, using the crossing of fourth-order cumulants to study the critical properties of this system. We find that the nonequilibrium critical point changes from the two-dimensional Ising universality class to the mean-field universality class upon introducing even a weak long-range reactivity mechanism. This conclusion is supported by measurements of cumulant fixed-point values, cluster percolation probabilities, correlation-length finite-size scaling properties, and the critical exponent ratio $β/ ν$. The observed behavior is consistent with that of the \emph{equilibrium} Ising ferromagnet with additional weak long-range interactions [T. Nakada, P. A. Rikvold, T. Mori, M. Nishino, and S. Miyashita, Phys. Rev. B 84, 054433 (2011)]. The large system sizes and the use of fourth-order cumulants also enable determination with improved accuracy of the critical point of the original ZGB model with CO desorption.
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