A mesoscale model based on the lattice gas cellular automata (LGCA) is proposed for heterogeneous reaction in porous media. This model features an entirely discretized reaction system, including discrete space, time, gas phases, and solid particle. To describe gas diffusion at solid nodes and gas–solid heterogeneous reaction on the phase boundary, two local probabilities are proposed, which are verified by the analytical solutions for gas diffusion and gas–solid reaction problems. This model was then applied to the hydrogen reduction of porous Fe₃O₄. The effects of the porosity, reaction rate constant (k_l), and initial H₂ concentration on the reduction were analyzed. The results indicate that the reaction rate increased with increasing porosity, k_l, and H₂ concentration. The solid product Fe was randomly distributed on the framework of Fe₃O₄ at smaller k_l and concentrated around the unreacted Fe₃O₄ at higher k_l, which is consistent with our experimental results.

针对多孔介质中的多相反应，提出了一种基于格气元胞自动机 (LGCA) 的中尺度模型。该模型具有完全离散化的反应系统，包括离散的空间、时间、气相和固体颗粒。为了描述固体节点处的气体扩散和相界处的气固非均相反应，提出了两种局部概率，并通过气体扩散和气固反应问题的解析解验证了这一点。然后将该模型应用于多孔 Fe ₃ O ₄的氢还原。孔隙率、反应速率常数 ( k _l ) 和初始 H ₂的影响对还原浓度进行了分析。结果表明反应速率随着孔隙率、k _l和H ₂浓度的增加而增加。固体产物 Fe 在k _l较小时随机分布在 Fe ₃ O ₄骨架上，在k _l较高时集中在未反应的 Fe ₃ O ₄周围，这与我们的实验结果一致。