arXiv:2507.07641physics.chem-phcs.LG2025-07被引 2

用神经网络加速反应器建模,多目标优化提升氢气产出与减排

Machine Learning-Assisted Surrogate Modeling with Multi-Objective Optimization and Decision-Making of a Steam Methane Reforming Reactor

  • 混合神经网络替代传统模型,仿真时间减少93.8%
  • 三组多目标优化下,甲烷转化率最高达0.988,产氢4.556 mol/s
  • 结合TOPSIS与sPROBID方法,高效筛选最优操作方案

本研究提出一种集成化建模与优化框架,用于蒸汽甲烷重整(SMR)反应器的性能分析。采用考虑内扩散阻力的一维固定床模型模拟反应器行为;为降低数学模型的高计算成本,构建了基于人工神经网络(ANN)的混合代理模型,平均仿真时间减少93.8%,同时保持高预测精度。该混合模型被嵌入三种多目标优化(MOO)场景:1)最大化甲烷转化率与氢气产量;2)最大化氢气产量同时最小化二氧化碳排放;3)三目标联合优化。通过非支配排序遗传算法II(NSGA-II)求解,最优解再利用技术排序偏好相似于理想解(TOPSIS)与简化基于理想-平均距离的偏好排序(sPROBID)方法进行排序与选择。结果显示,第一种情形下甲烷转化率达0.863,氢气产量4.556 mol/s;第三种情形下转化率为0.988,氢气产量3.335 mol/s,二氧化碳排放0.781 mol/s。该方法为具有多重冲突目标的复杂催化反应系统提供了可扩展、高效的优化策略。

原文摘要 · Abstract (English)

This study presents an integrated modeling and optimization framework for a steam methane reforming (SMR) reactor, combining a mathematical model, artificial neural network (ANN)-based hybrid modeling, advanced multi-objective optimization (MOO) and multi-criteria decision-making (MCDM) techniques. A one-dimensional fixed-bed reactor model accounting for internal mass transfer resistance was employed to simulate reactor performance. To reduce the high computational cost of the mathematical model, a hybrid ANN surrogate was constructed, achieving a 93.8% reduction in average simulation time while maintaining high predictive accuracy. The hybrid model was then embedded into three MOO scenarios using the non-dominated sorting genetic algorithm II (NSGA-II) solver: 1) maximizing methane conversion and hydrogen output; 2) maximizing hydrogen output while minimizing carbon dioxide emissions; and 3) a combined three-objective case. The optimal trade-off solutions were further ranked and selected using two MCDM methods: technique for order of preference by similarity to ideal solution (TOPSIS) and simplified preference ranking on the basis of ideal-average distance (sPROBID). Optimal results include a methane conversion of 0.863 with 4.556 mol/s hydrogen output in the first case, and 0.988 methane conversion with 3.335 mol/s hydrogen and 0.781 mol/s carbon dioxide in the third. This comprehensive methodology offers a scalable and effective strategy for optimizing complex catalytic reactor systems with multiple, often conflicting, objectives.

反应器优化多目标优化神经网络氢气生产

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