基于量子化学理论的油气净炼化安全技术教学改革研究
Study on Teaching Reform of Safe Oil-Gas Purification and Refining Technologies Based on Quantum Chemistry Theory
DOI: 10.12677/ae.2026.16102305, PDF,    科研立项经费支持
作者: 杨圆鉴, 张 俊, 冯泽民, 杨 傲*：重庆科技大学安全科学与工程学院，重庆；戚 律：常州大学石油化工学院，江苏 常州
关键词: 量子化学理论；低共熔溶剂；天然气脱酸；模拟设计；教学设计；Quantum-Chemical Theory； Deep Eutectic Solvents； Natural Gas Deacidification； Simulation Design； Teaching Design
摘要: 本模拟仿真实验将计算化学方法、分子热力学理论及化工流程模拟与油气净炼化安全技术课程有效融合，构建了使用低共熔溶剂(DES)进行天然气脱除酸性组分工艺过程设计的计算型实验教学案例。通过真实溶剂类导体屏蔽模型(COSMO-RS)综合计算，基于溶解性、无限稀释选择性等指标，对4种氢键受体(HBA)和5种氢键供体(HBD)组成的40种DES进行评估对比；同时结合蒸气压约束条件，筛选出性能适宜的DES。在此基础上，利用Aspen Plus V14软件对天然气脱酸工艺进行流程模拟，帮助学生建立宏观的工程概念。此外，教学内容进一步融入量子化学计算，从微观层面解析DES在天然气脱酸中的作用机理。该教学设计立足于化工及安全工程前沿理论，充分融合化工热力学、化工原理及油气净炼化安全技术等课程知识，完整的教学流程既加强了学生对专业知识理解，同时也激发学生对本学科前沿理论及技术应用的兴趣，为培养具有创新能力的油气安全技术人才提供了课程革新思路。
Abstract: This simulated experimental teaching case effectively integrates computational chemistry methods, molecular thermodynamics theory, and chemical process simulation with the curriculum of oil and gas purification, refining, and safety technology. It constructs a computational experimental teaching case for the process design of natural gas acid gas removal using deep eutectic solvents (DES). Through comprehensive calculations using the conductor-like screening model for real solvent (COSMO-RS), 40 DES comprising of 4 hydrogen bond acceptors (HBA) and 5 hydrogen bond donors (HBD) are evaluated and compared based on indicators such as solubility and infinite dilution selectivity. Simultaneously, DES with suitable performance is screened out by combining with vapor pressure constraints. On this basis, Aspen Plus V14 software is utilized to conduct process simulation of the natural gas acid gas removal process, helping students establish macroscopic engineering concepts. Furthermore, this teaching content introduces computational chemistry theory to analyze the microscopic mechanism of DES in natural gas acid gas removal in the molecular level. Grounded in frontier theories of chemical engineering and safety engineering, this instructional design fully integrates knowledge from courses such as chemical engineering thermodynamics, principles of chemical engineering, and oil and gas purification, refining, and safety technology. The complete teaching process not only strengthens professional knowledge of students but also stimulates their interest in the front along theories and technological applications of this discipline, providing a curriculum innovation example for cultivating creative oil and gas safety technology talents.
文章引用：杨圆鉴, 张俊, 冯泽民, 戚律, 杨傲. 基于量子化学理论的油气净炼化安全技术教学改革研究[J]. 教育进展, 2026, 16(10): 1941-1953. https://doi.org/10.12677/ae.2026.16102305

参考文献

[1] Wang, J., Song, Z., Cheng, H., Chen, L., Deng, L. and Qi, Z. (2020) Multilevel Screening of Ionic Liquid Absorbents for Simultaneous Removal of CO2 and H2S from Natural Gas. Separation and Purification Technology, 248, Article 117053.
https://doi.org/10.1016/j.seppur.2020.117053
[2] Taheri, M., Zhu, R., Yu, G. and Lei, Z. (2021) Ionic Liquid Screening for CO2 Capture and H2S Removal from Gases: The Syngas Purification Case. Chemical Engineering Science, 230, Article 116199.
https://doi.org/10.1016/j.ces.2020.116199
[3] Rezakazemi, M., Heydari, I. and Zhang, Z. (2017) Hybrid Systems: Combining Membrane and Absorption Technologies Leads to More Efficient Acid Gases (CO2 and H2S) Removal from Natural Gas. Journal of CO2 Utilization, 18, 362-369.
https://doi.org/10.1016/j.jcou.2017.02.006
[4] 孙凤霄, 光永星, 高志蕊. 基于OBE理念的应用型高校C++课程教学改革研究[J]. 办公自动化, 2025, 30(18): 38-40.
[5] 裴钰鑫, 等. 新工科背景下跨学科人才培养的探索与实践[J]. 高等工程教育研究, 2021(2): 62-68+98.
[6] 仝淑月, 王晓征, 公明明, 等. 湿法脱硫技术在天然气净化中的应用[J]. 石油化工, 2019, 48(10): 1070-1075.
[7] 戚律, 吴楠桦, 钟璟. 基于量子化学理论和溶剂化模型的化工过程分析与合成课程仿真实验设计[J]. 实验技术与管理, 2023, 40(12): 115-121+142.
[8] Lu, T. and Chen, F. (2011) Multiwfn: A Multifunctional Wavefunction Analyzer. Journal of Computational Chemistry, 33, 580-592.
https://doi.org/10.1002/jcc.22885
[9] Humphrey, W., Dalke, A. and Schulten, K. (1996) VMD: Visual Molecular Dynamics. Journal of Molecular Graphics, 14, 33-38.
https://doi.org/10.1016/0263-7855(96)00018-5
[10] 张川, 黄星, 李晏彬, 等. “双碳”目标下天然气发电与新能源发电融合发展模式研究[J]. 天然气技术与经济, 2023, 17(05): 47-52.
[11] 牟雪江. “双碳”目标重塑天然气能源主要地位[J]. 中国石油企业, 2024(12): 23-28+136.
[12] 周佳伟, 张安详. 液化天然气净化工艺关键技术研究[J]. 清洗世界, 2025, 41(10): 77-79.
[13] Abdulsalam, J., Mulopo, J., Amosa, M.K., Bada, S., Falcon, R. and Oboirien, B.O. (2018) Towards a Cleaner Natural Gas Production: Recent Developments on Purification Technologies. Separation Science and Technology, 54, 2461-2497.
https://doi.org/10.1080/01496395.2018.1547761
[14] 何柏, 连欣, 蒋松山, 等. 原油及馏分油脱酸技术进展[J]. 化工进展, 2020, 39(8): 3014-3026.
[15] Hao, Y., Pei, F., Huang, J., Li, G. and Zhong, C. (2024) Application of Deep Eutectic Solvents on Extraction of Flavonoids. Journal of Separation Science, 47, e2300925.
https://doi.org/10.1002/jssc.202300925
[16] 陈珠灵, 汤儆, 许紫婷, 等. 以赛促改推动科研反哺本科实验教学[J]. 实验技术与管理, 2018, 35(10): 22-24.
[17] Eckert, F. and Klamt, A. (2002) Fast Solvent Screening via Quantum Chemistry: COSMO‐RS Approach. AIChE Journal, 48, 369-385.
https://doi.org/10.1002/aic.690480220
[18] 张旭东, 刘彦花, 申峻, 等. COSMO-RS模型在离子液体/低共熔溶剂筛选中的应用研究进展[J]. 化工学报, 2023, 74(11): 4383-4396.
[19] Valderrama, J.O. and Rojas, R.E. (2009) Critical Properties of Ionic Liquids. Revisited. Industrial & Engineering Chemistry Research, 48, 6890-6900.
https://doi.org/10.1021/ie900250g
[20] Bornhütter, K. (1990) Vapor-Liquid Equilibria for Mixtures of Low Boiling Substances (Ternary Systems). Dechema Chemistry Data Series, Vol. VI, Part 2, 3 und 4. Von H. Knapp, S. Zeck und R. Langhorst. DECHEMA, Frankfurt/M. 1989. 3. 418 S., geb., DM 742,–. Chemie Ingenieur Technik, 62, 446-446.
https://doi.org/10.1002/cite.330620533
[21] Taherzadeh, M., Haghbakhsh, R., Duarte, A.R.C. and Raeissi, S. (2020) Estimation of the Heat Capacities of Deep Eutectic Solvents. Journal of Molecular Liquids, 307, 112940.
https://doi.org/10.1016/j.molliq.2020.112940
[22] Lu, T. and Chen, F. (2012) Quantitative Analysis of Molecular Surface Based on Improved Marching Tetrahedra Algorithm. Journal of Molecular Graphics and Modelling, 38, 314-323.
https://doi.org/10.1016/j.jmgm.2012.07.004
[23] Murray, J.S. and Politzer, P. (2011) The Electrostatic Potential: An Overview. WIREs Computational Molecular Science, 1, 153-163.
https://doi.org/10.1002/wcms.19

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