Mathematical Modeling of 1, 3-Butadiene Polymerization Initiated by Hydrogen Peroxide
In this study, the modeling of polymerization of 1, 3-butadiene in the presence of hydrogen peroxide has been reported for the first time. For this purpose, the Method of double moments was applied. The modeling has been performed to investigate the effect of reaction condition on the properties of...
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Iranian Institute of Research and Development in Chemical Industries (IRDCI)-ACECR
2020-10-01
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doaj-3bdbeaded3744161bf75bc3416f120fd2021-01-23T19:52:42ZengIranian Institute of Research and Development in Chemical Industries (IRDCI)-ACECRIranian Journal of Chemistry & Chemical Engineering 1021-99861021-99862020-10-01395799410.30492/ijcce.2019.3567635676Mathematical Modeling of 1, 3-Butadiene Polymerization Initiated by Hydrogen PeroxideMehdi Mahmoudian0Keyvan Nosratzadegan1Mahmoud Ghasemi Kochameshki2Aref Shokri3Nanotechnology Research Center, Urmia University, Urmia, I.R. IRANInstitute of Chemical Research and Technology, Tehran, I.R. IRANNanochemistry Department, Institute of Nanotechnology, Urmia University, Urmia, I.R. IRANDepartment of Chemistry, Payame Noor University (PNU), Tehran, I.R. IRANIn this study, the modeling of polymerization of 1, 3-butadiene in the presence of hydrogen peroxide has been reported for the first time. For this purpose, the Method of double moments was applied. The modeling has been performed to investigate the effect of reaction condition on the properties of synthesized Polybutadiene, and the role of kinetic coefficients on the output of model i.e. sensitivity analysis. A comprehensive kinetic model was developed based on previous experimental studies. Then, the moment and population balance of the reactants were obtained. Modeling results were used to study the role of initiator concentration and the type of solvent in polymerization kinetics and final polymer properties. In addition, the sensitivity of modeling results in a transfer to the initiator, radical coupling, and finally transfer to polymer reactions was investigated. This study opens a way for the engineering of manufacturing the Hydroxyl-Terminated PolyButadiene (HTPB) process to obtain the desired products with optimized reaction conditions. Results show that initiator concentration and type of solvent are important in polymerization kinetics and properties of HTPBs. A higher amount of initiator increases radical concentration and consequently rates of bimolecular termination and at the lower level, rate of propagation, and polymer double bonds reactions.http://www.ijcce.ac.ir/article_35676_becc6db0cc4c602194f876464c8e1ff0.pdfhydroxyl-terminated polybutadiene (htpb)13-butadieneradical polymerizationmolecular weight distribution (mwd)initiator |
collection |
DOAJ |
language |
English |
format |
Article |
sources |
DOAJ |
author |
Mehdi Mahmoudian Keyvan Nosratzadegan Mahmoud Ghasemi Kochameshki Aref Shokri |
spellingShingle |
Mehdi Mahmoudian Keyvan Nosratzadegan Mahmoud Ghasemi Kochameshki Aref Shokri Mathematical Modeling of 1, 3-Butadiene Polymerization Initiated by Hydrogen Peroxide Iranian Journal of Chemistry & Chemical Engineering hydroxyl-terminated polybutadiene (htpb) 1 3-butadiene radical polymerization molecular weight distribution (mwd) initiator |
author_facet |
Mehdi Mahmoudian Keyvan Nosratzadegan Mahmoud Ghasemi Kochameshki Aref Shokri |
author_sort |
Mehdi Mahmoudian |
title |
Mathematical Modeling of 1, 3-Butadiene Polymerization Initiated by Hydrogen Peroxide |
title_short |
Mathematical Modeling of 1, 3-Butadiene Polymerization Initiated by Hydrogen Peroxide |
title_full |
Mathematical Modeling of 1, 3-Butadiene Polymerization Initiated by Hydrogen Peroxide |
title_fullStr |
Mathematical Modeling of 1, 3-Butadiene Polymerization Initiated by Hydrogen Peroxide |
title_full_unstemmed |
Mathematical Modeling of 1, 3-Butadiene Polymerization Initiated by Hydrogen Peroxide |
title_sort |
mathematical modeling of 1, 3-butadiene polymerization initiated by hydrogen peroxide |
publisher |
Iranian Institute of Research and Development in Chemical Industries (IRDCI)-ACECR |
series |
Iranian Journal of Chemistry & Chemical Engineering |
issn |
1021-9986 1021-9986 |
publishDate |
2020-10-01 |
description |
In this study, the modeling of polymerization of 1, 3-butadiene in the presence of hydrogen peroxide has been reported for the first time. For this purpose, the Method of double moments was applied. The modeling has been performed to investigate the effect of reaction condition on the properties of synthesized Polybutadiene, and the role of kinetic coefficients on the output of model i.e. sensitivity analysis. A comprehensive kinetic model was developed based on previous experimental studies. Then, the moment and population balance of the reactants were obtained. Modeling results were used to study the role of initiator concentration and the type of solvent in polymerization kinetics and final polymer properties. In addition, the sensitivity of modeling results in a transfer to the initiator, radical coupling, and finally transfer to polymer reactions was investigated. This study opens a way for the engineering of manufacturing the Hydroxyl-Terminated PolyButadiene (HTPB) process to obtain the desired products with optimized reaction conditions. Results show that initiator concentration and type of solvent are important in polymerization kinetics and properties of HTPBs. A higher amount of initiator increases radical concentration and consequently rates of bimolecular termination and at the lower level, rate of propagation, and polymer double bonds reactions. |
topic |
hydroxyl-terminated polybutadiene (htpb) 1 3-butadiene radical polymerization molecular weight distribution (mwd) initiator |
url |
http://www.ijcce.ac.ir/article_35676_becc6db0cc4c602194f876464c8e1ff0.pdf |
work_keys_str_mv |
AT mehdimahmoudian mathematicalmodelingof13butadienepolymerizationinitiatedbyhydrogenperoxide AT keyvannosratzadegan mathematicalmodelingof13butadienepolymerizationinitiatedbyhydrogenperoxide AT mahmoudghasemikochameshki mathematicalmodelingof13butadienepolymerizationinitiatedbyhydrogenperoxide AT arefshokri mathematicalmodelingof13butadienepolymerizationinitiatedbyhydrogenperoxide |
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