Abstract
The tetrafluoroethylene (TFE) polymerization process is an essential industrial process to produce polytetrafluoroethylene (PTFE), which is extensively utilized in aerospace and medical domains. A precise mechanism model is a prerequisite for comprehensively understanding this process. However, significant uncertainties in the kinetic model parameters may hinder attaining an optimal reaction rate. This study proposes a hybrid polymerization reaction model that integrates process mechanism modeling and data-driven modeling to address this challenge. In the hybrid modeling approach, the mechanism model for the polymerization reaction is developed based on reaction kinetic and thermodynamic assumptions. Additionally, a long short-term memory (LSTM) neural network is employed to predict the reaction rate for chain initiation by leveraging temporal relationships derived from archived measurements. The proposed methodology is implemented using a PTFE polymer reactor system, and experimental comparisons affirm its superior performance and effectiveness.
Funding source: National Natural Science Foundation of China
Award Identifier / Grant number: 62173178
Funding source: National Key Research and Development Projects
Award Identifier / Grant number: 2019YFB1705800
-
Research ethics: Not applicable.
-
Author contributions: The authors have accepted responsibility for the entire content of this manuscript and approved its submission.
-
Competing interests: The authors state no conflict of interest.
-
Research funding: This work was supported by the National Key Research and Development Projects (2019YFB1705800) and the National Natural Science Foundation of China (62173178).
-
Data availability: The raw data can be obtained on request from the corresponding author.
References
Azarpour, A., T. Borhani, S. R. W. Alwi, Z. A. Manan, and M. I. A. Mutalib. 2017. “A Generic Hybrid Model Development for Process Analysis of Industrial Fixed-Bed Catalytic Reactors.” Chemical Engineering Research and Design 117: 149–67. https://doi.org/10.1016/j.cherd.2016.10.024.Search in Google Scholar
Bengio, Y., P. Simard, and P. Frasconi. 1994. “Learning Long-Term Dependencies with Gradient Descent is Difficult.” IEEE Transactions on Neural Networks 5 (2): 157–66. https://doi.org/10.1109/72.279181.Search in Google Scholar PubMed
Bhaskar, V., S. K. Gupta, and A. K. Ray. 2001. “Multiobjective Optimization of an Industrial Wiped Film Poly (Ethylene Terephthalate) Reactor: Some Further Insights.” Computers & Chemical Engineering 25 (2–3): 391–407. https://doi.org/10.1016/s0098-1354(00)00665-7.Search in Google Scholar
Crowley, T. J., and K. Y. Choi. 1997. “Calculation of Molecular Weight Distribution from Molecular Weight Moments in Free Radical Polymerization.” Industrial & Engineering Chemistry Research 36 (5): 1419–23. https://doi.org/10.1021/ie960623e.Search in Google Scholar
Chowdhury, S., S. K. Lahiri, A. Hens, and S. Katiyar. 2021. “Performance Enhancement of Commercial Ethylene Oxide Reactor by Artificial Intelligence Approach.” International Journal of Chemical Reactor Engineering 20 (2): 237–50. https://doi.org/10.1515/ijcre-2020-0230.Search in Google Scholar
Dubé, M. A., J. B. Soares, A. Penlidis, and A. E. Hamielec. 1997. “Mathematical Modeling of Multicomponent Chain-Growth Polymerizations in Batch, Semibatch, and Continuous Reactors: A Review.” Industrial & Engineering Chemistry Research 36 (4): 966–1015. https://doi.org/10.1021/ie960481o.Search in Google Scholar
Embiruçu, M., D. M. Prata, E. L. Lima, and J. C. Pinto. 2008. “Continuous Soluble Ziegler-Natta Ethylene Polymerizations in Reactor Trains, 2 – Estimation of Kinetic Parameters from Industrial Data.” Macromolecular Reaction Engineering 2 (2): 142–60. https://doi.org/10.1002/mren.200700046.Search in Google Scholar
Embirucu, M., E. L. Lima, and J. C. Pinto. 1996. “A Survey of Advanced Control of Polymerization Reactors.” Polymer Engineering & Science 36 (4): 433–47. https://doi.org/10.1002/pen.10430.Search in Google Scholar
François, G., B. Srinivasan, D. Bonvin, J. Hernandez Barajas, and D. Hunkeler. 2004. “Run-to-run Adaptation of a Semiadiabatic Policy for the Optimization of an Industrial Batch Polymerization Process.” Industrial & Engineering Chemistry Research 43 (23): 7238–42. https://doi.org/10.1021/ie034330e.Search in Google Scholar
Ge, Z. 2017. “Review on Data-Driven Modeling and Monitoring for Plant-wide Industrial Processes.” Chemometrics and Intelligent Laboratory Systems 171: 16–25. https://doi.org/10.1016/j.chemolab.2017.09.021.Search in Google Scholar
Ghiba, L., E. N. Drăgoi, and S. Curteanu. 2021. “Neural Network‐based Hybrid Models Developed for Free Radical Polymerization of Styrene.” Polymer Engineering & Science 61 (3): 716–30. https://doi.org/10.1002/pen.25611.Search in Google Scholar
Hatzantonis, H. P. 2021. “Estimation of the Optimum Propane Content for the Spheripol Polypropylene Process.” Journal of Process Control 99: 1–18. https://doi.org/10.1016/j.jprocont.2021.01.002.Search in Google Scholar
Hangos, K., and I. Cameron. 2001. Process Modelling and Model Analysis. San Diego: Academic Press.Search in Google Scholar
Han, I. S., C. Han, and C. B. Chung. 2005. “Melt Index Modeling with Support Vector Machines, Partial Least Squares, and Artificial Neural Networks.” Journal of Applied Polymer Science 95 (4): 967–74. https://doi.org/10.1002/app.20979.Search in Google Scholar
Hinton, G. E., S. Osindero, and Y. W. Teh. 2006. “A Fast Learning Algorithm for Deep Belief Nets.” Neural Computation 18 (7): 1527–54. https://doi.org/10.1162/neco.2006.18.7.1527.Search in Google Scholar PubMed
Hosen, M. A., A. Khosravi, S. Nahavandi, and D. Creighton. 2014. “Prediction Interval-Based Neural Network Modelling of Polystyrene Polymerization Reactor – A New Perspective of Data-Based Modelling.” Chemical Engineering Research and Design 92 (11): 2041–51. https://doi.org/10.1016/j.cherd.2014.02.016.Search in Google Scholar
Hosen, M. A., M. A. Hussain, and F. S. Mjalli. 2011. “Hybrid Modelling and Kinetic Estimation for Polystyrene Batch Reactor Using Artificial Neutral Network (ANN) Approach.” Asia-Pacific Journal of Chemical Engineering 6 (2): 274–87. https://doi.org/10.1002/apj.435.Search in Google Scholar
Jiang, L., W. Huang, X. Xue, H. Yang, B. Jiang, D. Zhang, and S. Wang. 2012. “Radical Polymerization in the Presence of Chain Transfer Monomer: An Approach to Branched Vinyl Polymers.” Macromolecules 45 (10): 4092–100. https://doi.org/10.1021/ma300443g.Search in Google Scholar
Jiang, Q., X. Yan, H. Yi, and F. Gao. 2019. “Data-driven Batch-End Quality Modeling and Monitoring Based on Optimized Sparse Partial Least Squares.” IEEE Transactions on Industrial Electronics 67 (5): 4098–107. https://doi.org/10.1109/tie.2019.2922941.Search in Google Scholar
Khatibisepehr, S., B. Huang, and S. Khare. 2013. “Design of Inferential Sensors in the Process Industry: A Review of Bayesian Methods.” Journal of Process Control 23 (10): 1575–96. https://doi.org/10.1016/j.jprocont.2013.05.007.Search in Google Scholar
Kumar, B. S., and C. Venkateswarlu. 2012. “Estimating Biofilm Reaction Kinetics Using Hybrid Mechanistic-Neural Network Rate Function Model.” Bioresource Technology 103 (1): 300–8. https://doi.org/10.1016/j.biortech.2011.10.006.Search in Google Scholar PubMed
Lemoine-Nava, R., A. Flores-Tlacuahuac, and E. Saldívar-Guerra. 2006. “Optimal Operating Policies for the Nitroxide-Mediated Radical Polymerization of Styrene in a Semibatch Reactor.” Industrial & Engineering Chemistry Research 45 (13): 4637–52. https://doi.org/10.1021/ie050849u.Search in Google Scholar
Li, H. X., and H. Si. 2017. “Control for Intelligent Manufacturing: A Multiscale Challenge.” Engineering 3 (5): 608–15. https://doi.org/10.1016/j.eng.2017.05.016.Search in Google Scholar
Luo, N., W. Du, Z. Ye, and F. Qian. 2012. “Development of a Hybrid Model for Industrial Ethylene Oxide Reactor.” Industrial & Engineering Chemistry Research 51 (19): 6926–32. https://doi.org/10.1021/ie202619d.Search in Google Scholar
Mejdell, T., T. Pettersen, C. Naustdal, and H. F. Svendsen. 1999. “Modeling of Industrial S-PVC Reactor.” Chemical Engineering Science 54 (13–14): 2459–66. https://doi.org/10.1016/s0009-2509(98)00400-x.Search in Google Scholar
Noor, R. M., Z. Ahmad, M. M. Don, and M. H. Uzir. 2010. “Modelling and Control of Different Types of Polymerization Processes Using Neural Networks Technique: A Review.” Canadian Journal of Chemical Engineering 88 (6): 1065–84. https://doi.org/10.1002/cjce.20364.Search in Google Scholar
Piuleac, C. G., and S. Curteanu. 2010. “Different Methods of Neural Network Based Modelling for Polymerization Process.” Materiale Plastice 47 (3): 311–8.Search in Google Scholar
Plehiers, P. P., S. H. Symoens, I. Amghizar, G. B. Marin, C. V. Stevens, and K. M. Van Geem. 2019. “Artificial Intelligence in Steam Cracking Modeling: A Deep Learning Algorithm for Detailed Effluent Prediction.” Engineering 5 (6): 1027–40. https://doi.org/10.1016/j.eng.2019.02.013.Search in Google Scholar
Pal, M. 2021. “On Application of Machine Learning Method for History Matching and Forecasting of Times Series Data from Hydrocarbon Recovery Process Using Water Flooding.” Petroleum Science and Technology 39 (15–16): 519–49. https://doi.org/10.1080/10916466.2021.1918712.Search in Google Scholar
Ray, W. H. 1972. “On the Mathematical Modeling of Polymerization Reactors.” Journal of Macromolecular Science—Reviews in Macromolecular Chemistry 8 (1): 1–56. https://doi.org/10.1080/15321797208068168.Search in Google Scholar
Sun, Q., and Z. Ge. 2021. “A Survey on Deep Learning for Data-Driven Soft Sensors.” IEEE Transactions on Industrial Informatics 17 (9): 5853–66. https://doi.org/10.1109/tii.2021.3053128.Search in Google Scholar
Shewalkar, A., D. Nyavanandi, and S. A. Ludwig. 2019. “Performance Evaluation of Deep Neural Networks Applied to Speech Recognition: RNN, LSTM and GRU.” Journal of Artificial Intelligence and Soft Computing Research 9 (4): 235–45. https://doi.org/10.2478/jaiscr-2019-0006.Search in Google Scholar
Sun, J. G., and Q. Cao. 2014. “The Research on Modeling and Simulation of TFE Polymerization Process.” Mathematical Problems in Engineering 2014: 365486, https://doi.org/10.1155/2014/365486.Search in Google Scholar
Tobita, H., and N. Hamashima. 2000. “Monte Carlo Simulation of Size Exclusion Chromatography for Branched Polymers Formed through Free‐radical Polymerization with Chain Transfer to Polymer.” Macromolecular Theory and Simulations 9 (8): 453–62. https://doi.org/10.1002/1521-3919(20001101)9:8<453::aid-mats453>3.0.co;2-a.10.1002/1521-3919(20001101)9:8<453::AID-MATS453>3.0.CO;2-ASearch in Google Scholar
Tian, Y., J. Zhang, and J. Morris. 2002. “Optimal Control of a Batch Emulsion Copolymerisation Reactor Based on Recurrent Neural Network Models.” Chemical Engineering and Processing: Process Intensification 41 (6): 531–8. https://doi.org/10.1016/s0255-2701(01)00173-8.Search in Google Scholar
Thomas, S., A. Hamielec, and J. Soares. 1997. “Free Radical Polymerization – an Elegant Method of Solving the Population Balance Equations with Chain Transfer to Polymer.” Polymer Reaction Engineering 5 (4): 183–203.Search in Google Scholar
Vouyiouka, S. N., E. K. Karakatsani, and C. D. Papaspyrides. 2005. “Solid State Polymerization.” Progress in Polymer Science 30 (1): 10–37.10.1016/j.progpolymsci.2004.11.001Search in Google Scholar
Willis, M. J., and M. Stosch. 2017. “Simultaneous Parameter Identification and Discrimination of the Nonparametric Structure of Hybrid Semi-parametric Models.” Computers & Chemical Engineering 104: 366–76. https://doi.org/10.1016/j.compchemeng.2017.05.005.Search in Google Scholar
Yuan, X., L. Li, Y. A. Shardt, Y. Wang, and C. Yang. 2020. “Deep Learning with Spatiotemporal Attention-Based LSTM for Industrial Soft Sensor Model Development.” IEEE Transactions on Industrial Electronics 68 (5): 4404–14. https://doi.org/10.1109/tie.2020.2984443.Search in Google Scholar
Zorina, L. B., and V. P. Mel’nikov. 2008. “Polymerization of Tetrafluoroethylene Initiated by Fluorinated Petroleum Coke.” Polymer Science – Series A 50 (9): 942–7. https://doi.org/10.1134/s0965545x08090022.Search in Google Scholar
Zendehboudi, S., N. Rezaei, and A. Lohi. 2018. “Applications of Hybrid Models in Chemical, Petroleum, and Energy Systems: A Systematic Review.” Applied Energy 228: 2539–66. https://doi.org/10.1016/j.apenergy.2018.06.051.Search in Google Scholar
Zhou, Y. N., and Z. H. Luo. 2016. “State-of-the-art and Progress in Method of Moments for the Model-Based Reversible-Deactivation Radical Polymerization.” Macromolecular Reaction Engineering 10 (6): 516–34. https://doi.org/10.1002/mren.201500080.Search in Google Scholar
Zhang, M., H. Liu, M. Wang, X. Lan, X. Shi, and J. Gao. 2021. “Intelligence Hybrid Modeling Method and Applications in Chemical Process.” Chemical Industry and Engineering Progress 40 (04): 1765–76.Search in Google Scholar
Supplementary Material
This article contains supplementary material (https://doi.org/10.1515/ijcre-2023-0062).
© 2023 Walter de Gruyter GmbH, Berlin/Boston
Articles in the same Issue
- Frontmatter
- Articles
- Single and multi-objective dynamic optimization study of an industrial scale fed batch reactor
- Temperature sensor location for the implementation of cascade control schemes in distillation columns: an approach based on multiscale time series analysis
- Simulation investigation of the effect of heating temperature and porosity of porous media on the water evaporation process
- The research of a novel flocculant mainly prepared by Moringa seed meal
- Numerical simulation of solid–liquid mixing characteristics in a tank stirred by an improved double-layer 4-pitched blades impeller
- Hybrid-modeling for PTFE polymerization reaction with deep learning-based reaction rate model
- IMC-based fractional order TID controller design for different time-delayed chemical processes: case studies on a reactor model
- Conversion of polyethylene terephthalate (PET) plastic particles in a microwave-assisted heating reactor
- Physical effect of ultrasonic on leaching system of zinc oxide dust containing germanium
- Numerical simulation of fluid flow in microchannels with induced irregularities
Articles in the same Issue
- Frontmatter
- Articles
- Single and multi-objective dynamic optimization study of an industrial scale fed batch reactor
- Temperature sensor location for the implementation of cascade control schemes in distillation columns: an approach based on multiscale time series analysis
- Simulation investigation of the effect of heating temperature and porosity of porous media on the water evaporation process
- The research of a novel flocculant mainly prepared by Moringa seed meal
- Numerical simulation of solid–liquid mixing characteristics in a tank stirred by an improved double-layer 4-pitched blades impeller
- Hybrid-modeling for PTFE polymerization reaction with deep learning-based reaction rate model
- IMC-based fractional order TID controller design for different time-delayed chemical processes: case studies on a reactor model
- Conversion of polyethylene terephthalate (PET) plastic particles in a microwave-assisted heating reactor
- Physical effect of ultrasonic on leaching system of zinc oxide dust containing germanium
- Numerical simulation of fluid flow in microchannels with induced irregularities