Reduced-order condensed-phase kinetic models for polyethylene, polypropylene and polystyrene thermochemical recycling

Locaspi, Andrea; Frassoldati, Alessio; Faravelli, Tiziano

doi:10.1016/j.cej.2024.156949

Reduced-order condensed-phase kinetic models for polyethylene, polypropylene and polystyrene thermochemical recycling

Journal Article · Mon Oct 28 00:00:00 EDT 2024 · Chemical Engineering Journal

DOI:https://doi.org/10.1016/j.cej.2024.156949· OSTI ID:2997939

^[1]; ^[1]; Faravelli, Tiziano ^[1]

Politecnico di Milano (Italy)

Thermochemical recycling of plastic waste (PW) into chemicals and energy vectors requires coupling particle and reactor-scale simulations to accurate condensed phase pyrolysis mechanisms for each constituent. This work proposes a methodology to derive reduced-order condensed-phase kinetic models from validated semi-detailed kinetic mechanisms. Two types of kinetic models are obtained for polyethylene (PE), polypropylene (PP) and polystyrene (PS): reduced semi-detailed models and multi-step fully lumped ones. These families offer different compromises between accuracy and computational cost. The former employ 50–100 gas + liquid species and describe both the radical degradation and the detailed carbon distribution of the products. Conversely, the latter involves 5–10 species per polymer tracking only the main petroleum cuts. The kinetic mechanisms are complemented by the definition of thermochemical properties of gas, liquid, and solid-phase species, accounting for phase-transitions through pseudo-chemical reactions. Model validations are performed by comparison with experimental data and the original semi-detailed mechanisms in terms of mass loss, heat fluxes and product distribution profiles. The resulting CHEMKIN-like condensed-phase models are attached as Supplementary Material and as a GitHub repository. Extending the proposed approach to other polymers and coupling it with existing subsets in the CRECK kinetic framework (e.g., biomass, PVC, PET) offers a powerful tool to model thermochemical recycling of PW and biomass/PW mixtures.

View Accepted Manuscript (DOE)

Research Organization:: National Energy Technology Laboratory (NETL), Pittsburgh, PA, Morgantown, WV, and Albany, OR (United States)

Sponsoring Organization:: USDOE Office of Fossil Energy and Carbon Management (FECM)

OSTI ID:: 2997939

Journal Information:: Chemical Engineering Journal, Journal Name: Chemical Engineering Journal Vol. 500; ISSN 1385-8947

Publisher:: Elsevier BVCopyright Statement

Country of Publication:: United States

Language:: English

References (150)

Mechanisms of thermal degradation of polystyrene, polymethacrylonitrile, and their copolymers on flash pyrolysis Yang, M.; Shibasaki, Y. Journal of Polymer Science Part A: Polymer Chemistry, Vol. 36, Issue 13 https://doi.org/10.1002/(SICI)1099-0518(19980930)36:13<2315::AID-POLA19>3.0.CO;2-D	journal	September 1998
Simultaneous long-chain branching and random scission: I. Monte Carlo simulation Tobita, Hidetaka Journal of Polymer Science Part B: Polymer Physics, Vol. 39, Issue 4 https://doi.org/10.1002/1099-0488(20010115)39:4<391::AID-POLB1011>3.0.CO;2-3	journal	January 2001
Chemical recycling of mixed plastics of pyrolysis Kaminsky, W. Advances in Polymer Technology, Vol. 14, Issue 4 https://doi.org/10.1002/adv.1995.060140407	journal	January 1995
Die Plancksche Theorie der Strahlung und die Theorie der spezifischen Wärme Einstein, A. Annalen der Physik, Vol. 327, Issue 1 https://doi.org/10.1002/andp.19063270110	journal	January 1907
A LaFeO₃ supported natural‐clay‐mineral catalyst for efficient pyrolysis of polypropylene plastic material Nguyen, Linh T. Tr.; Poinern, Gérrard Eddy Jai; Le, Hanh T. Asia-Pacific Journal of Chemical Engineering, Vol. 16, Issue 5 https://doi.org/10.1002/apj.2695	journal	August 2021
Pyrolysis-molecular weight chromatography: A new on-line system for analysis of polymers. II. Thermal decomposition of polyolefins: Polyethylene, polypropylene, polyisobutylene Kiran, Erdoğan; Gillham, J. K. Journal of Applied Polymer Science, Vol. 20, Issue 8 https://doi.org/10.1002/app.1976.070200803	journal	August 1976
Pyrolysis of polypropylene for production of fuel‐range products: Effect of molecular weight of polypropylene Park, Chanyeong; Lee, Jechan International Journal of Energy Research, Vol. 45, Issue 9 https://doi.org/10.1002/er.6635	journal	March 2021
Reduced Kinetic Schemes of Complex Reaction Systems: Fossil and Biomass-Derived Transportation Fuels: REDUCED KINETIC SCHEMES OF COMPLEX REACTION SYSTEMS Ranzi, Eliseo; Frassoldati, Alessio; Stagni, Alessandro International Journal of Chemical Kinetics, Vol. 46, Issue 9 https://doi.org/10.1002/kin.20867	journal	July 2014
THERM: Thermodynamic property estimation for gas phase radicals and molecules Ritter, Edward R.; Bozzelli, Joseph W. International Journal of Chemical Kinetics, Vol. 23, Issue 9 https://doi.org/10.1002/kin.550230903	journal	September 1991
Thermodynamic properties of polyethylene Warfield, R. W.; Petree, M. C. Die Makromolekulare Chemie, Vol. 51, Issue 1 https://doi.org/10.1002/macp.1962.020510110	journal	January 1962
Tacticity as a Factor Contributing to the Thermal Stability of Polystyrene Chen, Kai; Harris, Kehley; Vyazovkin, Sergey Macromolecular Chemistry and Physics, Vol. 208, Issue 23 https://doi.org/10.1002/macp.200700426	journal	December 2007
A Review of Modeling of Diffusion Controlled Polymerization Reactions Achilias, Dimitris S. Macromolecular Theory and Simulations, Vol. 16, Issue 4 https://doi.org/10.1002/mats.200700003	journal	May 2007
Thermal degradation of polystyrene and polyethylene. Part III Jellinek, H. H. G. Journal of Polymer Science, Vol. 4, Issue 1 https://doi.org/10.1002/pol.1949.120040102	journal	February 1949
The kinetics of the thermal degradation of polystyrene and polyethylene Anderson, David A.; Freeman, Eli S. Journal of Polymer Science, Vol. 54, Issue 159 https://doi.org/10.1002/pol.1961.1205415920	journal	September 1961
Thermal degradation of polystyrene: Effect of end groups derived from azobisisobutyronitrile Cascaval, C. N.; Straus, S.; Brown, D. W. Journal of Polymer Science: Polymer Symposia, Vol. 57, Issue 1 https://doi.org/10.1002/polc.5070570110	journal	January 1976
The thermal properties of polypropylene Grebowicz, Janusz; Lau, S. -F.; Wunderlich, Bernhard Journal of Polymer Science: Polymer Symposia, Vol. 71, Issue 1 https://doi.org/10.1002/polc.5070710106	journal	January 1984
Pyrolysis of polystyrene in a batch-type stirred vessel Kim, Young Sil; Hwang, Gyou Chul; Bae, Seong Youl Korean Journal of Chemical Engineering, Vol. 16, Issue 2 https://doi.org/10.1007/BF02706830	journal	March 1999
Fire safety evaluation of expanded polystyrene foam by multi-scale methods Xu, Qiang; Jin, Cong; Griffin, Greg Journal of Thermal Analysis and Calorimetry, Vol. 115, Issue 2 https://doi.org/10.1007/s10973-013-3431-6	journal	October 2013
Behaviour of waste polypropylene pyrolysis char-based epoxy composite materials Sogancioglu, Merve; Yel, Esra; Ahmetli, Gulnare Environmental Science and Pollution Research, Vol. 27, Issue 4 https://doi.org/10.1007/s11356-019-07028-3	journal	December 2019
Pyrolysis characteristics and thermal kinetics of expanded polystyrene (EPS) and styrene-methyl methacrylate (St-MMA) copolymer in LFC process Li, Xi; Yin, Ya-jun; Zhou, Jian-xin China Foundry, Vol. 15, Issue 6 https://doi.org/10.1007/s41230-018-8093-3	journal	November 2018
Reduction of detailed kinetic mechanisms for ignition and extinction of premixed hydrogen/air flames Vlachos, D. G. Chemical Engineering Science, Vol. 51, Issue 16 https://doi.org/10.1016/0009-2509(96)00239-4	journal	August 1996
Structural investigations on polyethylenes and ethylene-propylene copolymers by reaction gas chromatography and X-ray diffraction Michajlov, L.; Zugenmaier, P.; Cantow, H. -J. Polymer, Vol. 9 https://doi.org/10.1016/0032-3861(68)90042-6	journal	January 1968
Polymer reactions—Part VII: Thermal pyrolysis of polypropylene Kiang, J. K. Y.; Uden, P. C.; Chien, J. C. W. Polymer Degradation and Stability, Vol. 2, Issue 2 https://doi.org/10.1016/0141-3910(80)90033-6	journal	April 1980
Effects of zeolites on the pyrolysis of polypropylene Zhao, Wenwei; Hasegawa, Shin; Fujita, Jun Polymer Degradation and Stability, Vol. 53, Issue 1 https://doi.org/10.1016/0141-3910(96)00080-8	journal	January 1996
Study of the pyrolysis of polystyrenes Bouster, C.; Vermande, P.; Veron, J. Journal of Analytical and Applied Pyrolysis, Vol. 1, Issue 4 https://doi.org/10.1016/0165-2370(80)80014-3	journal	May 1980
Study of the pyrolysis of polystyrenes de Amorim, M. T. Sousa Pessoa; Bouster, C.; Vermande, P. Journal of Analytical and Applied Pyrolysis, Vol. 3, Issue 1 https://doi.org/10.1016/0165-2370(81)80023-X	journal	June 1981
Pyrolysis of polypropylene Sousa Pessoa De Amorim, M. T.; Bouster, C.; Veron, J. Journal of Analytical and Applied Pyrolysis, Vol. 4, Issue 2 https://doi.org/10.1016/0165-2370(82)80002-8	journal	September 1982
Pyrolysis of polypropylene De Amorim, M. T. Sousa Pessoa; Comel, C.; Vermande, P. Journal of Analytical and Applied Pyrolysis, Vol. 4, Issue 1 https://doi.org/10.1016/0165-2370(82)80028-4	journal	June 1982
Evolution of the product yield with temperature and molecular weight in the pyrolysis of polystyrene Bouster, C.; Vermande, P.; Veron, J. Journal of Analytical and Applied Pyrolysis, Vol. 15 https://doi.org/10.1016/0165-2370(89)85038-7	journal	March 1989
Molecular weight and pyrolysis products distribution of polymers Audisio, G.; Bertini, F. Journal of Analytical and Applied Pyrolysis, Vol. 24, Issue 1 https://doi.org/10.1016/0165-2370(92)80005-7	journal	November 1992
Thermogravimetric studies on the thermal decomposition of polyethylene Conesa, Juan A.; Marcilla, A.; Font, R. Journal of Analytical and Applied Pyrolysis, Vol. 36, Issue 1 https://doi.org/10.1016/0165-2370(95)00917-5	journal	April 1996
On the thermal treatment of plastic mixtures of MSW: Pyrolysis kinetics Wu, Chao-Hsiung; Chang, Ching-Yuan; Hor, Jwo-Luen Waste Management, Vol. 13, Issue 3, p. 221-235 https://doi.org/10.1016/0956-053X(93)90046-Y	journal	January 1993
Ab initio kinetics for pyrolysis and combustion systems Klippenstein, Stephen J.; Cavallotti, Carlo Computer Aided Chemical Engineering https://doi.org/10.1016/B978-0-444-64087-1.00002-4	book	June 2019
Model reduction and lumping procedures Pepiot, Perrine; Cai, Liming; Pitsch, Heinz Computer Aided Chemical Engineering https://doi.org/10.1016/B978-0-444-64087-1.00016-4	book	January 2019
Detailed mechanistic modeling of polymer degradation: application to polystyrene M. Kruse, Todd; Sang Woo, Oh; J. Broadbelt, Linda Chemical Engineering Science, Vol. 56, Issue 3 https://doi.org/10.1016/S0009-2509(00)00312-2	journal	February 2001
Gasification of polystyrene as initial step in incineration, fires, or smoldering of plastics Bockhorn, H.; Hornung, A.; Hornung, U. Symposium (International) on Combustion, Vol. 27, Issue 1 https://doi.org/10.1016/S0082-0784(98)80539-0	journal	January 1998
Kinetic model reduction using genetic algorithms Edwards, Keith; Edgar, T. F.; Manousiouthakis, V. I. Computers & Chemical Engineering, Vol. 22, Issue 1-2 https://doi.org/10.1016/S0098-1354(96)00362-6	journal	January 1998
Pyrolysis kinetics of γ-irradiated polypropylene Dawood, Abdulsattar; Miura, Kouichi Polymer Degradation and Stability, Vol. 73, Issue 2 https://doi.org/10.1016/S0141-3910(01)00096-9	journal	January 2001
Thermo-mechanical degradation of polypropylene, low-density polyethylene and their 1:1 blend Waldman, W. R.; De Paoli, Marco A. Polymer Degradation and Stability, Vol. 60, Issue 2-3 https://doi.org/10.1016/S0141-3910(97)00083-9	journal	January 1998
Thermogravimetric evaluation of the kinetics of decomposition of polyolefin blends Albano, Carmen; de Freitas, Eunice Polymer Degradation and Stability, Vol. 61, Issue 2 https://doi.org/10.1016/S0141-3910(97)00211-5	journal	January 1998
Thermal degradation of polystyrene Faravelli, T.; Pinciroli, M.; Pisano, F. Journal of Analytical and Applied Pyrolysis, Vol. 60, Issue 1 https://doi.org/10.1016/S0165-2370(00)00159-5	journal	June 2001
Catalyst addition in polyethylene pyrolysis Marcilla, A.; Beltran, M.; Conesa, J. A. Journal of Analytical and Applied Pyrolysis, Vol. 58-59 https://doi.org/10.1016/S0165-2370(00)00162-5	journal	April 2001
Kinetics of pyrolysis of high density polyethylene. Comparison of isothermal and dynamic experiments Ceamanos, J.; Mastral, J. F.; Millera, A. Journal of Analytical and Applied Pyrolysis, Vol. 65, Issue 2 https://doi.org/10.1016/S0165-2370(01)00183-8	journal	December 2002
Thermal degradation of poly(vinyl chloride) Marongiu, A.; Faravelli, T.; Bozzano, G. Journal of Analytical and Applied Pyrolysis, Vol. 70, Issue 2 https://doi.org/10.1016/S0165-2370(03)00024-X	journal	December 2003
Kinetic study of polypropylene pyrolysis using ZSM-5 and an equilibrium fluid catalytic cracking catalyst Marcilla, A.; Gómez, A.; Reyes-Labarta, J. A. Journal of Analytical and Applied Pyrolysis, Vol. 68-69 https://doi.org/10.1016/S0165-2370(03)00036-6	journal	August 2003
Kinetic modeling of the thermal degradation of polyethylene and polystyrene mixtures Faravelli, Tiziano; Bozzano, Giulia; Colombo, Mauro Journal of Analytical and Applied Pyrolysis, Vol. 70, Issue 2 https://doi.org/10.1016/S0165-2370(03)00058-5	journal	December 2003
Kinetic modeling of polyethylene and polypropylene thermal degradation Ranzi, E.; Dente, M.; Faravelli, T. Journal of Analytical and Applied Pyrolysis, Vol. 40-41 https://doi.org/10.1016/S0165-2370(97)00032-6	journal	May 1997
Gas product distribution from polyethylene pyrolysis Faravelli, T.; Bozzano, G.; Scassa, C. Journal of Analytical and Applied Pyrolysis, Vol. 52, Issue 1 https://doi.org/10.1016/S0165-2370(99)00032-7	journal	September 1999
Classification of volatile products from the temperature-programmed pyrolysis of polypropylene (PP), atactic-polypropylene (APP) and thermogravimetrically derived kinetics of pyrolysis Ballice, Levent; Reimert, Rainer Chemical Engineering and Processing: Process Intensification, Vol. 41, Issue 4 https://doi.org/10.1016/S0255-2701(01)00144-1	journal	April 2002
Lumping procedures in detailed kinetic modeling of gasification, pyrolysis, partial oxidation and combustion of hydrocarbon mixtures Ranzi, E.; Dente, M.; Goldaniga, A. Progress in Energy and Combustion Science, Vol. 27, Issue 1 https://doi.org/10.1016/S0360-1285(00)00013-7	journal	January 2001
Recovery of high-valued products from styrene-based polymers through coprocessing: Experiments and mechanistic modeling Woo, Oh Sang; Broadbelt, Linda J. Catalysis Today, Vol. 40, Issue 1 https://doi.org/10.1016/S0920-5861(97)00130-2	journal	February 1998
Pyrolysis characteristics of polystyrene and polypropylene in a stirred batch reactor Kim, Seung-Soo; Kim, Seungdo Chemical Engineering Journal, Vol. 98, Issue 1-2 https://doi.org/10.1016/S1385-8947(03)00184-0	journal	March 2004
Two-stage pyrolysis of polystyrene: Pyrolysis oil as a source of fuels or benzene, toluene, ethylbenzene, and xylenes Park, Ki-Bum; Jeong, Yong-Seong; Guzelciftci, Begum Applied Energy, Vol. 259 https://doi.org/10.1016/j.apenergy.2019.114240	journal	February 2020
Study on pyrolytic kinetics and behavior: The co-pyrolysis of microalgae and polypropylene Wu, Xiuyun; Wu, Yulong; Wu, Kejing Bioresource Technology, Vol. 192 https://doi.org/10.1016/j.biortech.2015.06.029	journal	September 2015
Characteristics and kinetics study of simultaneous pyrolysis of microalgae Chlorella vulgaris, wood and polypropylene through TGA Azizi, Kolsoom; Keshavarz Moraveji, Mostafa; Abedini Najafabadi, Hamed Bioresource Technology, Vol. 243 https://doi.org/10.1016/j.biortech.2017.06.155	journal	November 2017
Master equation lumping for multi-well potential energy surfaces: A bridge between ab initio based rate constant calculations and large kinetic mechanisms Pratali Maffei, Luna; Pelucchi, Matteo; Cavallotti, Carlo Chemical Engineering Journal, Vol. 422 https://doi.org/10.1016/j.cej.2021.129954	journal	October 2021
Maximizing light olefins and aromatics as high value base chemicals via single step catalytic conversion of plastic waste Eschenbacher, Andreas; Varghese, Robin John; Abbas-Abadi, Mehrdad Seifali Chemical Engineering Journal, Vol. 428 https://doi.org/10.1016/j.cej.2021.132087	journal	January 2022
Bayesian tuned kinetic Monte Carlo modeling of polystyrene pyrolysis: Unraveling the pathways to its monomer, dimers, and trimers formation Dogu, Onur; Eschenbacher, Andreas; John Varghese, Robin Chemical Engineering Journal, Vol. 455 https://doi.org/10.1016/j.cej.2022.140708	journal	January 2023
Coupled matrix-based Monte Carlo modeling for a mechanistic understanding of poly (methyl methacrylate) thermochemical recycling kinetics Moens, Eli K. C.; Marien, Yoshi W.; Figueira, Freddy L. Chemical Engineering Journal, Vol. 475 https://doi.org/10.1016/j.cej.2023.146105	journal	November 2023
A lumped kinetic model and experimental investigation of poly(ethylene terephthalate) condensed-phase pyrolysis Locaspi, A.; Akin, O.; Withoeck, D. Chemical Engineering Journal, Vol. 500 https://doi.org/10.1016/j.cej.2024.156955	journal	November 2024
Kinetic study of high density polyethylene (HDPE) pyrolysis Al-Salem, S. M.; Lettieri, P. Chemical Engineering Research and Design, Vol. 88, Issue 12 https://doi.org/10.1016/j.cherd.2010.03.012	journal	December 2010
Strategies for mechanism reduction for large hydrocarbons: n-heptane Lu, T.; Law, C. Combustion and Flame, Vol. 154, Issue 1-2 https://doi.org/10.1016/j.combustflame.2007.11.013	journal	July 2008
Oxidation and combustion of the n-hexene isomers: A wide range kinetic modeling study Mehl, Marco; Vanhove, Guillaume; Pitz, William J. Combustion and Flame, Vol. 155, Issue 4 https://doi.org/10.1016/j.combustflame.2008.07.004	journal	December 2008
Skeletal mechanism reduction through species-targeted sensitivity analysis Stagni, A.; Frassoldati, A.; Cuoci, A. Combustion and Flame, Vol. 163 https://doi.org/10.1016/j.combustflame.2015.10.013	journal	January 2016
Curve matching, a generalized framework for models/experiments comparison: An application to n- heptane combustion kinetic mechanisms Bernardi, M. S.; Pelucchi, M.; Stagni, A. Combustion and Flame, Vol. 168 https://doi.org/10.1016/j.combustflame.2016.03.019	journal	June 2016
Coupling chemical lumping to data-driven optimization for the kinetic modeling of dimethoxymethane (DMM) combustion Pegurri, Alessandro; Dinelli, Timoteo; Pratali Maffei, Luna Combustion and Flame, Vol. 260 https://doi.org/10.1016/j.combustflame.2023.113202	journal	February 2024
Reaction mechanism reduction and optimisation for modelling aviation fuel oxidation using standard and hybrid genetic algorithms Elliott, Lionel; Ingham, Derek B.; Kyne, Adrian G. Computers & Chemical Engineering, Vol. 30, Issue 5 https://doi.org/10.1016/j.compchemeng.2006.01.003	journal	April 2006
Thermal degradation behaviors of polyethylene and polypropylene. Part I: Pyrolysis kinetics and mechanisms Aboulkas, A.; El harfi, K.; El Bouadili, A. Energy Conversion and Management, Vol. 51, Issue 7 https://doi.org/10.1016/j.enconman.2009.12.017	journal	July 2010
Insights into pyrolysis and co-pyrolysis of biomass and polystyrene: Thermochemical behaviors, kinetics and evolved gas analysis Özsin, Gamzenur; Pütün, Ayşe Eren Energy Conversion and Management, Vol. 149 https://doi.org/10.1016/j.enconman.2017.07.059	journal	October 2017
The pyrolysis of oak with polyethylene, polypropylene and polystyrene using fixed bed and stirred reactors and TGA instrument Abbas-Abadi, Mehrdad Seifali; Van Geem, Kevin M.; Fathi, Maryam Energy, Vol. 232 https://doi.org/10.1016/j.energy.2021.121085	journal	October 2021
Estimation of pure component properties Nannoolal, Yash; Rarey, Jürgen; Ramjugernath, Deresh Fluid Phase Equilibria, Vol. 226 https://doi.org/10.1016/j.fluid.2004.09.001	journal	December 2004
Estimation of pure component properties Nannoolal, Yash; Rarey, Jürgen; Ramjugernath, Deresh Fluid Phase Equilibria, Vol. 252, Issue 1-2 https://doi.org/10.1016/j.fluid.2006.11.014	journal	March 2007
Estimation of pure component properties Nannoolal, Yash; Rarey, Jürgen; Ramjugernath, Deresh Fluid Phase Equilibria, Vol. 269, Issue 1-2 https://doi.org/10.1016/j.fluid.2008.04.020	journal	July 2008
Modelling pyrolysis process for PP and HDPE inside thermogravimetric analyzer coupled with differential scanning calorimeter Mazloum, Shawki; Aboumsallem, Youssef; Awad, Sary International Journal of Heat and Mass Transfer, Vol. 176 https://doi.org/10.1016/j.ijheatmasstransfer.2021.121468	journal	September 2021
A step-by-step model for pyrolysis kinetics of polyethylene in an autoclave under non-linear increase of temperature Johannes, Ille; Tamvelius, Hindrek; Tiikma, Laine Journal of Analytical and Applied Pyrolysis, Vol. 72, Issue 1 https://doi.org/10.1016/j.jaap.2004.03.007	journal	August 2004
Binary mixture pyrolysis of polypropylene and polystyrene: A modeling and experimental study Kruse, Todd M.; Levine, Seth E.; Wong, Hsi-Wu Journal of Analytical and Applied Pyrolysis, Vol. 73, Issue 2 https://doi.org/10.1016/j.jaap.2005.03.006	journal	June 2005
Theoretical prediction of product distribution of the pyrolysis of high density polyethylene Mastral, J. F.; Berrueco, C.; Ceamanos, J. Journal of Analytical and Applied Pyrolysis, Vol. 80, Issue 2 https://doi.org/10.1016/j.jaap.2006.07.009	journal	October 2007
Detailed kinetic modeling of the thermal degradation of vinyl polymers Marongiu, Alessandro; Faravelli, Tiziano; Ranzi, Eliseo Journal of Analytical and Applied Pyrolysis, Vol. 78, Issue 2 https://doi.org/10.1016/j.jaap.2006.09.008	journal	March 2007
Thermal degradation of polyethylene modeled on tetracontane Németh, András; Blazsó, Marianne; Baranyai, Péter Journal of Analytical and Applied Pyrolysis, Vol. 81, Issue 2 https://doi.org/10.1016/j.jaap.2007.11.012	journal	March 2008
Development of a microwave thermogravimetric analyzer and its application on polystyrene microwave pyrolysis kinetics Leclerc, Philippe; Doucet, Jocelyn; Chaouki, Jamal Journal of Analytical and Applied Pyrolysis, Vol. 130 https://doi.org/10.1016/j.jaap.2018.01.008	journal	March 2018
Isothermal fast pyrolysis kinetics of synthetic polymers using analytical Pyroprobe Jayarama Krishna, J. V.; Korobeinichev, Oleg P.; Vinu, R. Journal of Analytical and Applied Pyrolysis, Vol. 139 https://doi.org/10.1016/j.jaap.2019.01.008	journal	May 2019
Slow pyrolysis of polyethylene terephthalate: Online monitoring of gas production and quantitative analysis of waxy products Dhahak, Asma; Hild, Guillaume; Rouaud, Mathieu Journal of Analytical and Applied Pyrolysis, Vol. 142 https://doi.org/10.1016/j.jaap.2019.104664	journal	September 2019
Modeling of polystyrene degradation using kinetic Monte Carlo Pires da Mata Costa, Laura; Brandão, Amanda L. T.; Pinto, José Carlos Journal of Analytical and Applied Pyrolysis, Vol. 167 https://doi.org/10.1016/j.jaap.2022.105683	journal	October 2022
Towards a lumped approach for solid plastic waste gasification: Polystyrene pyrolysis Locaspi, Andrea; Pelucchi, Matteo; Faravelli, Tiziano Journal of Analytical and Applied Pyrolysis, Vol. 171 https://doi.org/10.1016/j.jaap.2023.105960	journal	May 2023
Tailored HZSM-5 catalyst modification via phosphorus impregnation and mesopore introduction for selective catalytic conversion of polypropylene into light olefins Akin, Oğuzhan; He, Qing; Yazdani, Parviz Journal of Analytical and Applied Pyrolysis, Vol. 181 https://doi.org/10.1016/j.jaap.2024.106592	journal	August 2024
Product distribution modelling in the thermal pyrolysis of high density polyethylene Elordi, G.; Lopez, G.; Olazar, M. Journal of Hazardous Materials, Vol. 144, Issue 3 https://doi.org/10.1016/j.jhazmat.2007.01.101	journal	June 2007
A TG-FTIR investigation on the co-pyrolysis of the waste HDPE, PP, PS and PET under high heating conditions Singh, R. K.; Ruj, B.; Sadhukhan, A. K. Journal of the Energy Institute, Vol. 93, Issue 3 https://doi.org/10.1016/j.joei.2019.09.003	journal	June 2020
Thermo-catalytic pyrolysis of polystyrene in the presence of zinc bulk catalysts No authors listed Journal of the Taiwan Institute of Chemical Engineers, Vol. 45, Issue 5 https://doi.org/10.1016/j.jtice.2014.05.011	journal	September 2014
The chemistry of chemical recycling of solid plastic waste via pyrolysis and gasification: State-of-the-art, challenges, and future directions Dogu, Onur; Pelucchi, Matteo; Van de Vijver, Ruben Progress in Energy and Combustion Science, Vol. 84 https://doi.org/10.1016/j.pecs.2020.100901	journal	May 2021
Characterization of high-impact polystyrene by catalytic pyrolysis over Al-MCM-41: Study of the influence of the contact between polymer and catalyst Marcilla, A.; Gómez-Siurana, A.; Quesada, J. C. García Polymer Degradation and Stability, Vol. 92, Issue 10 https://doi.org/10.1016/j.polymdegradstab.2007.06.016	journal	October 2007
Detailed mechanistic modeling of high-density polyethylene pyrolysis: Low molecular weight product evolution Levine, Seth E.; Broadbelt, Linda J. Polymer Degradation and Stability, Vol. 94, Issue 5 https://doi.org/10.1016/j.polymdegradstab.2009.01.031	journal	May 2009
Further considerations of the sources of the volatiles from pyrolysis of polystyrene Poutsma, Marvin L. Polymer Degradation and Stability, Vol. 94, Issue 11 https://doi.org/10.1016/j.polymdegradstab.2009.07.011	journal	November 2009
Kinetic modelling of High Density PolyEthylene pyrolysis: Part 2. Reduction of existing detailed mechanism Gascoin, N.; Navarro-Rodriguez, A.; Fau, G. Polymer Degradation and Stability, Vol. 97, Issue 7 https://doi.org/10.1016/j.polymdegradstab.2012.04.002	journal	July 2012
Kinetic modelling of high density polyethylene pyrolysis: Part 1. Comparison of existing models Gascoin, N.; Navarro-Rodriguez, A.; Gillard, P. Polymer Degradation and Stability, Vol. 97, Issue 8 https://doi.org/10.1016/j.polymdegradstab.2012.05.008	journal	August 2012
Molecular weight dependence and stereoselective chain cleavage during the early stages of the isotactic polypropylene pyrolysis Martínez, M. C.; Benavente, R.; Gómez-Elvira, J. M. Polymer Degradation and Stability, Vol. 143 https://doi.org/10.1016/j.polymdegradstab.2017.06.011	journal	September 2017
The influence of the recycling stress history on LDPE waste pyrolysis Duque, João Vitor F.; Martins, Márcio F.; Debenest, Gérald Polymer Testing, Vol. 86 https://doi.org/10.1016/j.polymertesting.2020.106460	journal	June 2020
A directed relation graph method for mechanism reduction Lu, Tianfeng; Law, Chung K. Proceedings of the Combustion Institute, Vol. 30, Issue 1 https://doi.org/10.1016/j.proci.2004.08.145	journal	January 2005
Numerical modeling of auto-ignition of isolated fuel droplets in microgravity Cuoci, Alberto; Frassoldati, Alessio; Faravelli, Tiziano Proceedings of the Combustion Institute, Vol. 35, Issue 2 https://doi.org/10.1016/j.proci.2014.06.035	journal	January 2015
From theoretical reaction dynamics to chemical modeling of combustion Klippenstein, Stephen J. Proceedings of the Combustion Institute, Vol. 36, Issue 1 https://doi.org/10.1016/j.proci.2016.07.100	journal	January 2017
Automation of chemical kinetics: Status and challenges Cavallotti, Carlo Proceedings of the Combustion Institute https://doi.org/10.1016/j.proci.2022.06.002	journal	July 2022
A Thermal Degradation Study of Insulation Materials Extruded Polystyrene Jiao, Ling-ling; Sun, Jin-hua Procedia Engineering, Vol. 71 https://doi.org/10.1016/j.proeng.2014.04.089	journal	January 2014
Pyrolytic decomposition and model-free kinetics analysis of mixture of polypropylene (PP) and low-density polyethylene (LDPE) Chowlu, Aie Cheng King; Reddy, P. Karthik; Ghoshal, A. K. Thermochimica Acta, Vol. 485, Issue 1-2 https://doi.org/10.1016/j.tca.2008.12.004	journal	March 2009
Theory and practice in the thermoanalytical kinetics of complex processes: Application for the isothermal and non-isothermal thermal degradation of HDPE Budrugeac, P. Thermochimica Acta, Vol. 500, Issue 1-2 https://doi.org/10.1016/j.tca.2009.12.007	journal	March 2010
Formal kinetics of polystyrene pyrolysis in non-oxidizing atmosphere Snegirev, A. Yu.; Talalov, V. A.; Stepanov, V. V. Thermochimica Acta, Vol. 548 https://doi.org/10.1016/j.tca.2012.08.021	journal	November 2012
Pyrolysis of virgin and waste polypropylene and its mixtures with waste polyethylene and polystyrene Kiran Ciliz, Nilgun; Ekinci, Ekrem; Snape, Colin E. Waste Management, Vol. 24, Issue 2 https://doi.org/10.1016/j.wasman.2003.06.002	journal	January 2004
Process and technological aspects of municipal solid waste gasification. A review Arena, Umberto Waste Management, Vol. 32, Issue 4 https://doi.org/10.1016/j.wasman.2011.09.025	journal	April 2012
The effect of slow pyrolysis on the conversion of packaging waste plastics (PE and PP) into fuel Das, Pallab; Tiwari, Pankaj Waste Management, Vol. 79 https://doi.org/10.1016/j.wasman.2018.08.021	journal	September 2018
Fuel production from waste polystyrene via pyrolysis: Kinetics and products distribution Nisar, Jan; Ali, Ghulam; Shah, Afzal Waste Management, Vol. 88 https://doi.org/10.1016/j.wasman.2019.03.035	journal	April 2019
Real time monitoring of slow pyrolysis of polyethylene terephthalate (PET) by different mass spectrometric techniques Dhahak, Asma; Grimmer, Christoph; Neumann, Anika Waste Management, Vol. 106 https://doi.org/10.1016/j.wasman.2020.03.028	journal	April 2020
Towards a lumped approach for solid plastic waste gasification: Polyethylene and polypropylene pyrolysis Locaspi, Andrea; Pelucchi, Matteo; Mehl, Marco Waste Management, Vol. 156 https://doi.org/10.1016/j.wasman.2022.11.028	journal	February 2023
Insight into Polyethylene and Polypropylene Pyrolysis: Global and Mechanistic Models Harmon, Rebecca E.; SriBala, Gorugantu; Broadbelt, Linda J. Energy & Fuels, Vol. 35, Issue 8 https://doi.org/10.1021/acs.energyfuels.1c00342	journal	April 2021
Progress and Outlook of Solar-Powered Biomass for Biorefineries: A Minireview Paul, Ratul; Kalita, Priyanka; Wong, Bryan M. Energy & Fuels, Vol. 36, Issue 24 https://doi.org/10.1021/acs.energyfuels.2c02880	journal	November 2022
Reaction Mechanism Generator v3.0: Advances in Automatic Mechanism Generation Liu, Mengjie; Grinberg Dana, Alon; Johnson, Matthew S. Journal of Chemical Information and Modeling, Vol. 61, Issue 6 https://doi.org/10.1021/acs.jcim.0c01480	journal	May 2021
Unveiling Solvent Effects on β-Scissions through Metadynamics and Mean Force Integration Serse, Francesco; Bjola, Antoniu; Salvalaglio, Matteo Journal of Chemical Theory and Computation, Vol. 20, Issue 14 https://doi.org/10.1021/acs.jctc.4c00383	journal	July 2024
Tacticity Changes during Controlled Degradation of Polypropylene Iedema, Piet D.; Remerie, Klaas; Seegers, Desiree Macromolecules, Vol. 54, Issue 19 https://doi.org/10.1021/acs.macromol.1c01383	journal	September 2021
Influence of the Intrinsic Nanocore Environment in a Pd-Metalated Porous Organic Polymer for Catalytic Biomass-Derived Furfural Upgrading Boro, Bishal; Koley, Paramita; Tan, Hui Ling ACS Applied Nano Materials, Vol. 5, Issue 10 https://doi.org/10.1021/acsanm.2c03052	journal	September 2022
Recent Advances in the Photocatalytic Conversion of Biomass-Derived Furanic Compounds Li, Chen; Li, Jiang; Qin, Ling ACS Catalysis, Vol. 11, Issue 18 https://doi.org/10.1021/acscatal.1c02551	journal	August 2021
Kinetics, Product Evolution, and Mechanism for the Pyrolysis of Typical Plastic Waste Zhang, Yutao; Fu, Zegang; Wang, Wei ACS Sustainable Chemistry & Engineering, Vol. 10, Issue 1 https://doi.org/10.1021/acssuschemeng.1c04915	journal	December 2021
Mathematical Modeling of Fast Biomass Pyrolysis and Bio-Oil Formation. Note I: Kinetic Mechanism of Biomass Pyrolysis Ranzi, Eliseo; Debiagi, Paulo Eduardo Amaral; Frassoldati, Alessio ACS Sustainable Chemistry & Engineering, Vol. 5, Issue 4 https://doi.org/10.1021/acssuschemeng.6b03096	journal	March 2017
Pyrolysis of Polyethylene in a Fluidized Bed Reactor Conesa, Juan A.; Font, Rafael; Marcilla, Antonio Energy & Fuels, Vol. 8, Issue 6 https://doi.org/10.1021/ef00048a012	journal	November 1994
Binary Interactions between High-Density Polyethylene and 4-(1-Naphthylmethyl)bibenzyl during Low-Pressure Pyrolysis De Witt, Matthew J.; Broadbelt, Linda J. Energy & Fuels, Vol. 14, Issue 2 https://doi.org/10.1021/ef990172l	journal	January 2000
Tertiary Resource Recovery from Waste Polymers via Pyrolysis: Neat and Binary Mixture Reactions of Polypropylene and Polystyrene Wong, Hsi-Wu; Broadbelt, Linda J. Industrial & Engineering Chemistry Research, Vol. 40, Issue 22 https://doi.org/10.1021/ie010171s	journal	October 2001
Modeling the Evolution of the Full Polystyrene Molecular Weight Distribution during Polystyrene Pyrolysis Kruse, Todd M.; Wong, Hsi-Wu; Broadbelt, Linda J. Industrial & Engineering Chemistry Research, Vol. 42, Issue 12 https://doi.org/10.1021/ie020657o	journal	April 2003
Estimation of the Enthalpy of Vaporization and the Entropy of Vaporization for Pure Organic Compounds at 298.15 K and at Normal Boiling Temperature by a Group Contribution Method Kolská, Zdeňka; Růžička, Vlastimil; Gani, Rafiqul Industrial & Engineering Chemistry Research, Vol. 44, Issue 22 https://doi.org/10.1021/ie050113x	journal	September 2005
Product Yields and Compositions in the Continuous Pyrolysis of High-Density Polyethylene in a Conical Spouted Bed Reactor Elordi, Gorka; Olazar, Martin; Lopez, Gartzen Industrial & Engineering Chemistry Research, Vol. 50, Issue 11 https://doi.org/10.1021/ie200186m	journal	April 2011
Lumping and Reduction of Detailed Kinetic Schemes: an Effective Coupling Stagni, Alessandro; Cuoci, Alberto; Frassoldati, Alessio Industrial & Engineering Chemistry Research, Vol. 53, Issue 22 https://doi.org/10.1021/ie403272f	journal	December 2013
Thermodynamics of the Liquid State Watson, K. M. Industrial & Engineering Chemistry, Vol. 35, Issue 4 https://doi.org/10.1021/ie50400a004	journal	April 1943
Influence of Gas-Phase Reactions on the Product Yields Obtained in the Pyrolysis of Polyethylene Cozzani, Valerio; Nicolella, Cristiano; Rovatti, Mauro Industrial & Engineering Chemistry Research, Vol. 36, Issue 2 https://doi.org/10.1021/ie950779z	journal	February 1997
Kinetics of the Low-Temperature Pyrolysis of Polyethene, Polypropene, and Polystyrene Modeling, Experimental Determination, and Comparison with Literature Models and Data Westerhout, R. W. J.; Waanders, J.; Kuipers, J. A. M. Industrial & Engineering Chemistry Research, Vol. 36, Issue 6 https://doi.org/10.1021/ie960501m	journal	June 1997
Characterization of Coke Formed in the Pyrolysis of Polyethylene Cozzani, Valerio Industrial & Engineering Chemistry Research, Vol. 36, Issue 12 https://doi.org/10.1021/ie970381y	journal	December 1997
Recycling of Polyethene and Polypropene in a Novel Bench-Scale Rotating Cone Reactor by High-Temperature Pyrolysis Westerhout, R. W. J.; Waanders, J.; Kuipers, J. A. M. Industrial & Engineering Chemistry Research, Vol. 37, Issue 6 https://doi.org/10.1021/ie970704q	journal	May 1998
Polyethylene Pyrolysis: Theory and Experiments for Molecular-Weight-Distribution Kinetics Sezgi, Naime A.; Cha, Wang S.; Smith, J. M. Industrial & Engineering Chemistry Research, Vol. 37, Issue 7 https://doi.org/10.1021/ie980106r	journal	May 1998
The NIST Chemistry WebBook: A Chemical Data Resource on the Internet ^† Linstrom, Peter J.; Mallard, William G. Journal of Chemical & Engineering Data, Vol. 46, Issue 5 https://doi.org/10.1021/je000236i	journal	September 2001
Mechanistic Modeling of Polymer Degradation: A Comprehensive Study of Polystyrene Kruse, Todd M.; Woo, Oh Sang; Wong, Hsi-Wu Macromolecules, Vol. 35, Issue 20 https://doi.org/10.1021/ma020490a	journal	August 2002
Mechanistic Modeling of Polymer Pyrolysis: Polypropylene Kruse, Todd M.; Wong, Hsi-Wu; Broadbelt, Linda J. Macromolecules, Vol. 36, Issue 25 https://doi.org/10.1021/ma030322y	journal	November 2003
Reexamination of the Pyrolysis of Polyethylene: Data Needs, Free-Radical Mechanistic Considerations, and Thermochemical Kinetic Simulation of Initial Product-Forming Pathways Poutsma, Marvin L. Macromolecules, Vol. 36, Issue 24 https://doi.org/10.1021/ma0303768	journal	December 2003
The Theory of Phase Transitions Landau, L. Nature, Vol. 138, Issue 3498 https://doi.org/10.1038/138840a0	journal	November 1936
Critical Evaluation of Thermochemical Properties of C ₁ –C ₄ Species: Updated Group-Contributions to Estimate Thermochemical Properties Burke, S. M.; Simmie, J. M.; Curran, H. J. Journal of Physical and Chemical Reference Data, Vol. 44, Issue 1 https://doi.org/10.1063/1.4902535	journal	March 2015
Heat capacity and other thermodynamic properties of linear macromolecules. II. Polyethylene Gaur, Umesh; Wunderlich, Bernhard Journal of Physical and Chemical Reference Data, Vol. 10, Issue 1 https://doi.org/10.1063/1.555636	journal	January 1981
Estimation of the Heat Capacities of Organic Liquids as a Function of Temperature using Group Additivity. I. Hydrocarbon Compounds Růžička, Vlastimil; Domalski, Eugene S. Journal of Physical and Chemical Reference Data, Vol. 22, Issue 3 https://doi.org/10.1063/1.555923	journal	May 1993
An automatic chemical lumping method for the reduction of large chemical kinetic mechanisms Pepiot-Desjardins, P.; Pitsch, H. Combustion Theory and Modelling, Vol. 12, Issue 6 https://doi.org/10.1080/13647830802245177	journal	November 2008
Thermal Decomposition Characteristics of Critical Components in Solid Wastes Jinno, Daisuke; Gupta, Ashwani K.; Yoshikawa, Kunio Environmental Engineering Science, Vol. 21, Issue 1 https://doi.org/10.1089/109287504322746767	journal	January 2004
Plastic waste recycling is gaining momentum Van Geem, Kevin M. Science, Vol. 381, Issue 6658 https://doi.org/10.1126/science.adj2807	journal	August 2023
Pyrolysis of polystyrene in coal tar and ethylene tar pitches Andreikov, E. I.; Amosova, I. S.; Dikovinkina, Yu. A. Russian Journal of Applied Chemistry, Vol. 85, Issue 1 https://doi.org/10.1134/S1070427212010181	journal	January 2012
High loading rice husk green composites: Dimensional stability, tensile behavior and prediction, and combustion properties Chen, Ruey Shan; Ahmad, Sahrim; Gan, Sinyee Journal of Thermoplastic Composite Materials, Vol. 33, Issue 7 https://doi.org/10.1177/0892705718815536	journal	January 2019
Techno-Economic Evaluation of High Temperature Pyrolysis Processes for Mixed Plastic Waste Westerhout, R. W. J.; Van Koningsbruggen, M. P.; Van Der Ham, A. G. J. Chemical Engineering Research and Design, Vol. 76, Issue 3 https://doi.org/10.1205/026387698524857	journal	March 1998
Pyrolysis Gas Chromatographic Characterization of Block Copolymers of Ordinary and Deuterated Styrenes Ohtani, Hajime; Tsuge, Shin; Matsushita, Yuhshuh Polymer Journal, Vol. 14, Issue 6 https://doi.org/10.1295/polymj.14.495	journal	June 1982
Simple pyrolysis of polystyrene into valuable chemicals Lu, Chao; Xiao, Hang; Chen, Xi e-Polymers, Vol. 21, Issue 1 https://doi.org/10.1515/epoly-2021-0037	journal	June 2021
Multi-Scale Modeling of Plastic Waste Gasification: Opportunities and Challenges Madanikashani, Sepehr; Vandewalle, Laurien A.; De Meester, Steven Materials, Vol. 15, Issue 12 https://doi.org/10.3390/ma15124215	journal	June 2022
Pyrolysis of Low Density Polyethylene: Kinetic Study Using TGA Data and ANN Prediction Dubdub, Ibrahim; Al-Yaari, Mohammed Polymers, Vol. 12, Issue 4 https://doi.org/10.3390/polym12040891	journal	April 2020

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