Topology-Induced Modifications in the Critical Behavior of the Yaldram–Khan Catalytic Reaction Model

IF 4.8 3区 化学 Q2 CHEMISTRY, MULTIDISCIPLINARY
Paulo F. Gomes, Henrique A. Fernandes, Roberto da Silva
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引用次数: 0

Abstract

In this work, we investigated how the use of complex networks as catalytic surfaces can affect the phase diagram of the Yaldram–Khan model, as well as how the order of the phase transitions present in the seminal work behaves when randomness is added to the model. The study was conducted by taking into consideration two well-known random networks, the Erdős-Rényi network (ERN), with its long-range randomness, and the random geometric graph (RGG), with its spatially constrained randomness. We perform extensive steady-state Monte Carlo simulations for r NO = 1 $$ {r}_{\mathrm{NO}}=1 $$ , the NO dissociation rate, and show the behavior of the reactive window as a function of the average degree of the networks. Our results also show that, different from the ERN, which preserves the nature of the phase transitions of the original model for all considered average degrees, the RGG seems to have two second-order phase transitions for small values of average degree.

yalham - khan催化反应模型临界行为的拓扑诱导修饰
在这项工作中,我们研究了使用复杂网络作为催化表面如何影响yalham - khan模型的相图,以及当模型中加入随机性时,开创性工作中存在的相变顺序如何表现。研究考虑了两种众所周知的随机网络,具有远程随机性的Erdős-Rényi网络(ERN)和具有空间约束随机性的随机几何图(RGG)。我们对NO = 1 $$ {r}_{\mathrm{NO}}=1 $$ (NO解离率)进行了广泛的稳态蒙特卡罗模拟,并显示了反应窗口的行为作为网络平均程度的函数。我们的结果还表明,与ERN不同的是,对于所有考虑的平均度,RGG保留了原始模型的相变性质,而对于较小的平均度值,RGG似乎有两个二阶相变。
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来源期刊
CiteScore
6.60
自引率
3.30%
发文量
247
审稿时长
1.7 months
期刊介绍: This distinguished journal publishes articles concerned with all aspects of computational chemistry: analytical, biological, inorganic, organic, physical, and materials. The Journal of Computational Chemistry presents original research, contemporary developments in theory and methodology, and state-of-the-art applications. Computational areas that are featured in the journal include ab initio and semiempirical quantum mechanics, density functional theory, molecular mechanics, molecular dynamics, statistical mechanics, cheminformatics, biomolecular structure prediction, molecular design, and bioinformatics.
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