Butane Dehydrogenation: Thermodynamic Modeling and Performance Analysis of Selected Process Simulators | Journal of Engineering Sciences

Butane Dehydrogenation: Thermodynamic Modeling and Performance Analysis of Selected Process Simulators

Author(s): Barde E. D.1, Oyegoke T.1*, Aliyu A.2, Uzochukwu M. I.1, Odih C.1

Affiliation(s):
1 Chemical Engineering Department, Ahmadu Bello University, 810211 Zaria, Kaduna, Nigeria;
2 Materials Science and Engineering Department, African University of Science and Technology, Umaru Musa Yar’Adua Rd., 900107 Galadima, Nigeria

*Corresponding Author’s Address: [email protected]

Issue: Volume 11, Issue 1 (2024)

Dates:
Submitted: January 9, 2024
Received in revised form: April 1, 2024
Accepted for publication: April 7, 2024
Available online: April 9, 2024

Citation:
Barde E. D., Oyegoke T., Aliyu A., Uzochukwu M. I., Odih C. (2024). Butane dehydrogenation: Thermodynamic modeling and performance analysis of selected process simulators. Journal of Engineering Sciences (Ukraine), Vol. 11(1), pp. F12–F20. https://doi.org/10.21272/jes.2024.11(1).f2

DOI: 10.21272/jes.2024.11(1).f2

Research Area:  Processes in Machines and Devices

Abstract. The critical role of process simulation in modern chemical engineering cannot be overstated, with its capacity to facilitate process scale-up, assess alternative designs, and comprehend plant efficiency. This research delves into the performance of three software programs, Cape-Open to Cape-Open (CC), DWSim, and Aspen HYSYS (AH), in modeling butane dehydrogenation. The focus is on their ability to accurately model thermodynamic properties and chemical reaction dynamics. Butane dehydrogenation was evaluated with specific thermodynamic parameters using a Gibbs reactor model with Gibbs minimization. The Soave Redlich-Kwong thermodynamic model was employed to investigate the impact of temperature of 700 °C and pressures of 0.1 MPa and 1.0 MPa on the yield and selectivity of butadiene and butene. The CC and AH simulation results closely agreed with the available experimental data. The consistency of freeware simulators with a commercial simulator was also assessed, with AH serving as the reference standard. It was revealed that CC demonstrates higher consistency with it than DWSim under both low- and high-pressure conditions. This study confirms that CC is a reliable process simulator suitable for use in resource-constrained settings where expensive commercial licenses are prohibitive.

Keywords: process innovation, process simulation, thermodynamic modeling, Gibbs minimization.

References:

  1. Oyegoke, T., Dabai, F. N., Uzairu, A., Jibril, B. Y. (2018). Insight from the study of acidity and reactivity of Cr2O3 catalyst in propane dehydrogenation: A computational approach. Bayero Journal of Pure and Applied Sciences, Vol. 11, 178. https://doi.org/10.4314/bajopas.v11i1.29s
  2. Oyegoke, T., Dabai, F. N., Waziri, S. M., Uzairu, A., Jibril, B. Y. (2023). Computational study of propene selectivity and yield in the dehydrogenation of propane via process simulation approach. Physical Sciences Reviews, Vol. 9(2), pp. 1049–1063. https://doi.org/10.1515/PSR-2022-0242
  3. Xiao, L., Ma, F., Zhu, Y. A., Sui, Z. J., Zhou, J. H., Zhou, X. G., Chen, D., Yuan, W.-K. (2018). Improved selectivity and coke resistance of core-shell alloy catalysts for propane dehydrogenation from first principles and microkinetic analysis. Chemical Engineering Journal, Vol. 377, 120049. https://doi.org/10.1016/j.cej.2018.09.210
  4. Du, Y. J., Li, Z. H., Fan, K. N. (2013). A theoretical investigation on the influence of anatase support and vanadia dispersion on the oxidative dehydrogenation of propane to propene. Journal of Molecular Catalysis A: Chemical, Vol. 379, pp. 122–38. https://doi.org/10.1016/j.molcata.2013.08.011
  5. Oyegoke, T., Dabai, F. N., Uzairu, A., Jibril, B. El-Y. (2020). Mechanistic insight into propane dehydrogenation into propylene over chromium (III) oxide by cluster approach and density functional theory calculations. European Journal of Chemistry, Vol. 11, pp. 342–50. https://doi.org/10.5155/eurjchem.11.4.342-350.2045
  6. Ha, N. N., Huyen, N. D., Cam, L. M. (2013). Study on the role of SBA-15 in the oxidative dehydrogenation of n-butane over vanadia catalyst using density functional theory. Journal of Molecular Modeling, Vol. 19, pp. 3233–3243. https://doi.org/10.1007/s00894-013-1853-5
  7. Zhu, Q., Wang, G., Zhang, H., Zhu, X., Li, C. (2018). N-Butane dehydrogenation over Ni-Sn/SiO2: Adsorption modes and reaction paths of n-Butane and 1-Butene. Applied Catalysis A: General, Vol. 566, pp. 113–120. https://doi.org/10.1016/J.APCATA.2018.08.016
  8. Chickering, D. (1981). Oxidative Dehydrogenation of N-Butane Over Mixed Metal Oxide Catalysts. Ph.D. thesis, Rice University, Houston, TX, USA. https://hdl.handle.net/1911/15602
  9. Tanimu, G., Elmutasim, O., Alasiri, H., Polychronopoulou, K. (2023). Unravelling the pathway for the dehydrogenation of n-Butane to 1,3-Butadiene using thermodynamics and DFT studies. Chemical Engineering Science, Vol. 280, 119059. https://doi.org/10.1016/J.CES.2023.119059
  10. Zhu, Q., Zhang, H., Zhang, S., Wang, G., Zhu, X., Li, C. (2019). Dehydrogenation of Isobutane over a Ni-P/SiO2 catalyst: Effect of P addition. Industrial & Engineering Chemistry Research, Vol. 58, pp. 7834–7843. https://doi.org/10.1021/ACS.IECR.9B00032
  11. Wu, C., Wang, L., Xiao, Z., Li, G., Wang, L. (2020). Understanding deep dehydrogenation and cracking of n-Butane on Ni(III) by a DFT study. Physical Chemistry Chemical Physics, Vol. 22, pp. 724–733. https://doi.org/10.1039/C9CP05022A
  12. Weckhuysen, B. M., Schoonheydt, R. A. (1999). Alkane dehydrogenation over supported chromium oxide catalysts. Catalysis Today, Vol. 51, pp. 223–232. https://doi.org/10.1016/S0920-5861(99)00047-4
  13. Ajayi, B. P., Abussaud, B., Jermy, R., Al Khattaf, S. (2014). Kinetic modelling of n-Butane dehydrogenation over CrOxVOx/MCM-41 catalyst in a fixed bed reactor. Progress in Reaction Kinetics and Mechanism, Vol. 39, pp. 341–353. https://doi.org/10.3184/146867814X14119972226885
  14. Oyegoke, T., Dabai, F. N., Waziri, S. M., Uzairu, A., Jibril, B. Y. (2022). Impact of Mo and W on CrXO3 (X = Cr, Mo, W) catalytic performance in a propane non-oxidative dehydrogenation process. Kemija u Industriji, Vol. 71, pp. 583–90. https://doi.org/10.15255/KUI.2022.006
  15. Tangsriwong, K., Lapchit, P., Kittijungjit, T., Klamrassamee, T., Sukjai, Y., Laoonual, Y. (2020). Modeling of chemical processes using commercial and open-source software: A comparison between Aspen Plus and DWSIM. IOP Conference Series: Earth and Environmental Science, Vol. 463, 012057. https://doi.org/10.1088/1755-1315/463/1/012057
  16. DWSIM – The Open Source Chemical Process Simulator. Available online: https://dwsim.org
  17. Trumpler, P. L., Ayoub, N., Mafia, M. M. P. (2023). Simulation of process data with a digital model for the purpose of predictive maintenance using OpenModelica. In: 2023 IEEE 3rd International Conference on Digital Twins and Parallel Intelligence (DTPI), Orlando, FL, USA, pp. 1–4. https://doi.org/10.1109/DTPI59677.2023.10365325
  18. Hazrat, M. A., Rasul, M. G., Khan, M. M. K., Ashwath, N., Fattah, I. M. R., Ong, H. C., Mahlia, T. M. I. (2024). Biodiesel production from transesterification of Australian Brassica napus L. oil: Optimisation and reaction kinetic model development. Environment, Development and Sustainability, Vol. 25(11), pp. 12247–12272. https://doi.org/10.1007/s10668-022-02506-0
  19. De Tommaso, J., Rossi, F., Moradi, N., Pirola, C., Patience, G. S., Galli, F. (2020). Experimental methods in chemical engineering: Process simulation. The Canadian Journal of Chemical Engineering, Vol. 98, pp. 2301–2320. https://doi.org/10.1002/CJCE.23857
  20. Dupont, V., Zhang, S.-H., Williams, A. (2001). Experiments and simulations of methane oxidation on a platinum surface. Chemical Engineering Science, Vol. 56(8), pp. 2659–2670. https://doi.org/10.1016/S0009-2509(00)00536-4
  21. Andreasen, A. (2022). Evaluation of an open-source chemical process simulator using a plant-wide oil and gas separation plant flowsheet model as basis. Periodica Polytechnica Chemical Engineering, Vol. 66, pp. 503–511. https://doi.org/10.3311/PPCH.19678
  22. Subramanian, S. A., Naren, P. R. (2018). Elucidating concept of separation techniques and thermodynamics in process development using DWSim. In: Kannan M. P., Naren P. R., Daniel W. (eds). The First National Conference on Chemical Process Simulation, Bombay. NCCPS Proceedings, pp. 12–16.
  23. Hassan, T. N., Manji, S. T. (2023). Simulating combined cycle and gas turbine power plant under design condition using open-source software DWSIM: A comparative study. ARO-The Scientific Journal of Koya University, Vol. 11, pp. 60–71. https://doi.org/10.14500/ARO.11098
  24. COCO – The CAPE-OPEN to CAPE-OPEN simulator. COCO-COFE Web Report 2023. Available online: https://www.cocosimulator.org
  25. AspenTech. Aspen HYSYS – Process Simulation Software. Available online: https://www.aspentech.com/en/products/engineering/aspen-hysys
  26. Nasri, Z., Binous, H. (2007). Applications of the Soave–Redlich–Kwong equation of state using Mathematica®. Journal of Chemical Engineering of Japan, Vol. 40, pp. 534–538. https://doi.org/10.1252/JCEJ.40.534
  27. NIST. Butane. NIST Database 2023. Available online: https://webbook.nist.gov/cgi/cbook.cgi?Name=butane
  28. The Engineering ToolBox. Butane – Thermophysical Properties. Available online: https://www.engineeringtoolbox.com/butane-d_1415.html
  29. Quintero, J. A., Cardona, C. A. (2011). Process simulation of fuel ethanol production from lignocellulosics using Aspen Plus. Industrial & Engineering Chemistry Research, Vol. 50, pp. 6205–6212. https://doi.org/10.1021/ie101767x
  30. Kurokawa, H., Namoto, H., Horinouchi, A., Sato, M., Usui, M., Ogihara, H., Miura, H. (2018). Dehydrogenation of n-Butane to Butenes and 1,3-Butadiene over PtAg/Al2O3 catalysts in the Presence of H2. Journal of Materials Science and Chemical Engineering, Vol. 6, pp. 16–24. https://doi.org/10.4236/MSCE.2018.67003

Full Text

© 2024 by the author(s).

This work is licensed under Creative Commons Attribution-Noncommercial 4.0 International License




© 2014-2024 Sumy State University
"Journal of Engineering Sciences"
ISSN 2312-2498 (Print), ISSN 2414-9381 (Online).
All rights are reserved by SumDU