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

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 c...

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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
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Abstract	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.
AbstractList	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.
Author	Penlidis, A. Washington, I. D. Duever, T. A.
Author_xml	– sequence: 1 givenname: I. D. surname: Washington fullname: Washington, I. D. organization: Institute for Polymer Research (IPR), Department of Chemical Engineering , University of Waterloo – sequence: 2 givenname: T. A. surname: Duever fullname: Duever, T. A. organization: Institute for Polymer Research (IPR), Department of Chemical Engineering , University of Waterloo – sequence: 3 givenname: A. surname: Penlidis fullname: Penlidis, A. organization: Institute for Polymer Research (IPR), Department of Chemical Engineering , University of Waterloo
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Keywords	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
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SubjectTerms	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
Title	Mathematical Modeling of Acrylonitrile-Butadiene Emulsion Copolymerization: Model Development and Validation
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