Modeling of Bimolecular Nitroxide Mediated Radical Polymerization of Styrene in Batch Reactor and Steady State Analysis of CSTR Reactor
Notice bibliographique
Résumé
Controlled radical polymerization (CRP) is a rapidly developing area in polymer science. Its versatility and ability to produce novel polymer structures are the main reasons which attract both academic and industrial interests. In particular, Nitroxide mediated Radical Polymerization (NMRP) is currently one of the three popular approaches in CRP. Polymeric materials synthesized by NMRP can be utilized for coatings, adhesives, lubricants, gels, thermoplastic and also for biomedical applications. Open literature shows an academic controversy over the kinetic mechanisms of NMRP and also over the kinetic reaction rate parameters. In this study, a kinetic mechanism describing the bimolecular NMRP was thoroughly discussed, reviewed and improved. In fact, two side reactions have been added to the most updated NMRP reaction scheme. Therefore, a kinetic model for a NMRP polymer reactor operating in batch and CSTR modes was developed based on a detailed reaction mechanism for thermal polymerization of styrene and also for bimolecular NMRP of styrene using benzoyl peroxide (BPO) as initiator and 2,2,6,6-tetramethyl-1-piperidinyloxy (TEMPO) as a radical controller. The kinetic model, consisting of a set of ordinary differential equations, was numerically integrated and validated with a set of experimental data obtained at temperature 120°C and [TEMPO]/[BPO] molar ratio 1.1. This model validation was done by means of a parameter estimation scheme to determine the "best" kinetic parameters. The model predictions were compared with data at 120 and 130°C for [TEMPO]/[BPO] molar ratios of 0.9, 1.1, 1.2, and 1.3. A good to very good agreement was obtained between the prediction and data. The non-linear behavior of the CSTR polymerization reactor was also analyzed using Matlab continuation program Matcont package. Typical hysteresis behavior, input and output multiplicities, as well as disjoint bifurcations were determined for this reactor. The bifurcation parameters selected are the coolant flow rate, feed stream temperature, residence time, initiator feed stream concentration and controller feed stream concentration. Bifurcation analyses reveal the stable and unstable operating regions of the reaction. Thus, the results obtained can be employed as a guide to develop a process control strategy for a better and safer operation of the NMRP polymerization reactors. Finally, a steady state optimization for the CSTR reactor was carried out in order to identify the optimal operating conditions of the NMRP process.
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Comment cette classification a été obtenuedéplier
Prédiction distillée sur la base complète
Imitation des enseignantsNi prévalence calibrée, ni vérité terrain. Validation humaine à venir. Apprise à partir de 10 348 étiquettes directes de Codex et de 10 348 étiquettes directes de Gemma. Le mode candidate est l'union des têtes enseignantes seuillées; le consensus est leur intersection. Ces sorties portent le statut machine_predicted_unvalidated et ne sont ni des étiquettes humaines ni des étiquettes directes de modèles de pointe.
Scores Codex et Gemma par catégorie
| Catégorie | Codex | Gemma |
|---|---|---|
| Métarecherche | 0,000 | 0,000 |
| Méta-épidémiologie (sens strict) | 0,000 | 0,000 |
| Méta-épidémiologie (sens large) | 0,001 | 0,000 |
| Bibliométrie | 0,000 | 0,001 |
| Études des sciences et des technologies | 0,000 | 0,000 |
| Communication savante | 0,000 | 0,000 |
| Science ouverte | 0,000 | 0,000 |
| Intégrité de la recherche | 0,000 | 0,000 |
| Charge utile insuffisante (le modèle a refusé de juger) | 0,000 | 0,000 |
Scores machine (provisoires)
Les deux têtes enseignantes du modèle étudiant, lues sur ce travail. Un score ordonne la base pour la relecture; il n'affirme jamais une catégorie, et le statut de validation accompagne chaque rangée tel quel.
Scores de référence d'un modèle non mature (critères de maturité non atteints, 7 itérations). Un score ordonne; il n'affirme jamais une catégorie.
score_only:v0-immature-baseline · tel quel depuis la passe de notation : score_only signifie que le nombre peut ordonner les travaux, et qu'aucune étiquette de catégorie n'en découleClassification
machine, non validéePrédiction automatique; un appel candidat d’une seule tête enseignante, pas un consensus.
Le détail, modèle par modèle et score par score, se trouve en fin de page sous « Comment cette classification a été obtenue ».