大学化学 >> 2026, Vol. 41 >> Issue (9): 433-441.doi: 10.12461/PKU.DXHX202508072

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Aspen HYSYS反应器模块教学实践：平衡移动定量模拟

陈银娟, 刘文杰, 殷开梁   

  1. 常州大学石油化工学院, 江苏 常州 213164
  • 收稿日期:2025-08-25 录用日期:2025-10-29 发布日期:2026-09-01
  • 通讯作者: 陈银娟 E-mail:Chen_yinjuan@hotmail.com Yinjuan Chen
  • 基金资助:
    2024年常州大学石油化工学院教育教学研究课题(SHJY2024024)；2020年常州大学教育研究课题(GJY2020004)

Teaching practice of Aspen HYSYS reactor modules: quantitative simulation of equilibrium shift

Yinjuan Chen, Wenjie Liu, Kailiang Yin   

  1. School of Petrochemical Engineering, Changzhou University, Changzhou 213164, Jiangsu Province, China
  • Received:2025-08-25 Accepted:2025-10-29 Published:2026-09-01
  • Contact: Yinjuan Chen E-mail:Chen_yinjuan@hotmail.com

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摘要： 本文针对化学平衡教学中较高计量系数复杂化学反应平衡计算解析求解困难的问题，以合成氨反应平衡转化率为研究对象，结合吉布斯函数判据、范特霍夫方程及勒夏特列定律，揭示了温度、压力对反应平衡调节的定性及定量规律。为突破传统教学多分子反应转化率计算瓶颈，引入Aspen HYSYS软件的Gibbs反应器模块，构建数字化实验平台，基于PR-Twu物性包的真实气体逸度修正，模拟了450-550℃和20-30 MPa工况下的氢气转化率，并与理想气体假设理论值相比较。结果表明：高压下逸度效应显著(如30 MPa/450℃时模拟转化率49.3% vs.理论最高转化率62.9%)，证明理想模型在高压体系中失效；温度升高使合成氨转化率降低，压力增大则提升合成氨转化率。本研究通过数字化工具直观验证了热力学理论，为化学平衡教学提供了数据化的实践路径。

关键词: Aspen HYSYS, 化学平衡, 合成氨, 转化率

Abstract: This study addresses the challenges of analytical solution for equilibrium calculation of complex chemical reactions with high stoichiometric coefficients in chemical equilibrium teaching. Focusing on the equilibrium conversion rate of ammonia synthesis, we integrate the Gibbs function criterion, Van't Hoff equation, and Le Chatelier's principle to elucidate both qualitative and quantitative effects of temperature and pressure on reaction equilibrium. To overcome traditional teaching limitations in calculating the conversion rates for multi-molecular reactions, we employ Aspen HYSYS software's Gibbs Reactor module to establish a digital simulation platform. Using the PR-Twu property package with real gas fugacity corrections, we simulate hydrogen conversion rates under operational conditions of 450-550 ℃ and 20-30 MPa, comparing results with theoretical values derived from ideal gas assumptions. Our findings demonstrate significant fugacity effects under high pressure (e.g., 49.3% simulated conversion vs. 62.9% theoretical maximum at 30 MPa/450 ℃), confirming the inadequacy of ideal models for high-pressure systems. Furthermore, results show that increased temperature reduces ammonia synthesis conversion while elevated pressure enhances it. This work provides visual verification of thermodynamic principles through digital simulation, offering a data-driven pedagogical approach for chemical equilibrium education.

Key words: Asepn HYSYS, Chemical equilibrium, Ammonia synthesis, Conversion rate