Analytical and Numerical Thermodynamic Equilibrium Simulations of Steam Methane Reforming: A Comparison Study

Reactions Pub Date : 2024-03-08 DOI:10.3390/reactions5010011
B. Varandas, Miguel Oliveira, Amadeu Borges
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Abstract

Computer simulation is a crucial element in the design of chemical processes. Although numerous commercial software options are widely recognized, the expense associated with acquiring and sustaining valid software licenses can be prohibitive. In contrast, open-source software, being freely available, provides an opportunity for individuals to study, review, and modify simulation models. This accessibility fosters technology transfer and facilitates knowledge dissemination, benefiting both academic and industrial domains. In this study, a thermodynamic equilibrium steady-state analysis of steam methane reforming using a natural-gas-like intake fuel was conducted. An analytical method was developed on the Microsoft Excel platform, utilizing the material balance equations system. The obtained results were compared to numerical methods employing the free-of-charge chemical process simulation software COCO and DWSIM. The investigation explored the influence of temperature, pressure, and steam-to-carbon ratio to determine optimal operating conditions. The findings suggest that higher temperatures and lower pressures are highly favorable for this process, considering that the choice of steam-to-carbon ratio depends on the desired conversion, with a potential disadvantage of coke formation at lower values. Consistent results were obtained through both analytical and numerical methods. Notably, simulations performed using DWSIM showed a deviation of 6.42% on average compared to COCO values. However, it was observed that the analytical method tended to overestimate the results by an average of 3.01% when compared to the simulated results from COCO, highlighting the limitations of this analytical approach.
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蒸汽甲烷转化的分析和数值热力学平衡模拟:比较研究
计算机模拟是化学工艺设计中的一个关键因素。虽然众多商业软件已得到广泛认可,但获取和维持有效软件许可证的相关费用可能会令人望而却步。相比之下,开放源码软件可免费获取,为个人提供了研究、审查和修改模拟模型的机会。这种可访问性促进了技术转让和知识传播,使学术和工业领域都受益匪浅。本研究对使用类似天然气的进气燃料进行蒸汽甲烷重整进行了热力学平衡稳态分析。在 Microsoft Excel 平台上,利用物料平衡方程系统开发了一种分析方法。获得的结果与采用免费化学过程模拟软件 COCO 和 DWSIM 的数值方法进行了比较。调查探讨了温度、压力和蒸汽碳比对确定最佳操作条件的影响。研究结果表明,考虑到蒸汽碳比的选择取决于所需的转化率,较高的温度和较低的压力对该工艺非常有利,而较低的温度和较低的压力可能会形成焦炭。通过分析和数值方法获得了一致的结果。值得注意的是,使用 DWSIM 进行的模拟显示,与 COCO 值相比,平均偏差为 6.42%。不过,与 COCO 的模拟结果相比,分析方法往往会高估结果,平均高估 3.01%,这凸显了这种分析方法的局限性。
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