Mathematical Modeling of Acrylonitrile-Butadiene Emulsion Copolymerization: Model Development and Validation

• Published in: Journal of macromolecular science. Part A, Pure and applied chemistry Vol. 47; no. 8; pp. 747 - 769
• Main Authors: Washington, I. D., Duever, T. A., Penlidis, A.
• Format: Journal Article
• Language: English
• Published: Colchester Taylor & Francis Group 30-06-2010; Taylor & Francis
• Subjects: acrylonitrile-butadiene; Applied sciences; batch/continuous reactors; Butadiene; Computer simulation; continuous reactor train; Copolymerization; Dynamic modeling; emulsion copolymerization; Emulsions; Exact sciences and technology; Mathematical models; Molecular weight; nitrile-butadiene rubber; Organic polymers; Physicochemistry of polymers; Preparation, kinetics, thermodynamics, mechanism and catalysts; Reactors; Trains; continuous reactor train; Emulsion copolymerization; batch/continuous reactors; Theoretical study; Nitrile rubber; Modeling; Chemical reaction kinetics; Continuous process; Kinetic model; Batchwise; Radical copolymerization; acrylonitrile-butadiene; nitrile-butadiene rubber; Dynamic modeling
• ISSN: 1060-1325; 1520-5738
• DOI: 10.1080/10601325.2010.491436

This paper presents a mechanistic model for the production of nitrile-butadiene rubber (NBR). The mathematical dynamic model was developed in order to simulate the industrial production of NBR via emulsion copolymerization of acrylonitrile (AN) and butadiene (Bd) in batch, continuous and trains of continuous reactors. For this reason, the model was constructed in a parsimonious manner to avoid complex and time-consuming computations that typically result when modeling details of specific aspects of micro/macro scale emulsion polymerization phenomena (i.e., full molecular weight and particle size distributions, detailed species phase-partitioning, etc.). Thus, the model provides average properties for typical emulsion characteristics, such as monomer conversion, copolymer composition, number- and weight-average molecular weights, tri- and tetra-functional branching frequencies, and the number and average size of polymer latex particles. The proposed model is an extension of a previous model developed by our group, and allows for the dynamic modeling of different reactor types and configurations. Model comparisons are made between limited literature data for batch operation, while representative simulation profiles are shown for a reactor train.