Mathematical Modeling of Emulsion Copolymerization of Acrylonitrile/Butadiene

Dubé, Marc A.; Penlidis, Alexander; Mutha, Rajendra K.; Cluett, William R.

doi:10.1021/ie9502704

Cited by 31 publications

(24 citation statements)

References 78 publications

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“…Many contributions on the modeling of emulsion polymerization processes have been developed, starting with the conventional Smith-Ewart model (Harkins (1947)) who identified the well known three stages (nucleation, particles growth and end of polymerization). The later models developed have different degrees of complexity (Alhamad et al (2005); Dube and Penlidis (1996); Ginsburger et al (2003), Hoppe et al (2005)), depending upon their scope and application. The most representative have been reviewed by Asua (2004); Chern (2006); Dube et al (1997); Gao and Penlidis (2002) and Thickett and Gilbert (2007).…”

Section: Introductionmentioning

confidence: 99%

Emulsion copolymerization of styrene and butyl acrylate in the presence of a chain transfer agent.

Benyahia

Latifi

Fonteix

et al. 2010

Chemical Engineering Science

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This paper deals with the development of a mathematical model for emulsion copolymerization of styrene and butyl acrylate carried out in the presence of n-dodecyl mercaptan as chain transfer agent (CTA). The model consisted of a system of differential algebraic equations in which the population balances is based on a new approach that reduces significantly the number of equations involved and the corresponding computational time. Most of the unknown kinetic and thermodynamic parameters of the model were estimated from experimental measurements using a stochastic optimization method based on a genetic algorithm. The results showed a fairly good agreement between model predictions and experiments. The model was then successfully validated through additional experiments carried out in batch and fedbatch reactors and clearly showed that the model was able to predict the time-evolution of overall conversion, amounts of each residual monomer, number and weight average molecular weights of the resulting copolymers and average diameters of the corresponding latex particles for different operating conditions, mainly CTA concentration and reaction temperature. The model was finally used to investigate and confirm the effects of CTA concentration, previously observed by several authors, on the kinetics of this polymerization process and on the main properties of the resulting macromolecules and latex particles.

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Section: Introductionmentioning

confidence: 99%

Emulsion copolymerization of styrene and butyl acrylate in the presence of a chain transfer agent.

Benyahia

Latifi

Fonteix

et al. 2010

Chemical Engineering Science

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“…Recent publications on the mathematical modeling of the NBR emulsion process were produced by Vega et al, [3] Dubé et al, [4] and Rodríguez et al [5] This last publication estimates the MWD of each generated branched topology; where each topology is characterized by the number of branching points per molecule.…”

Section: Introductionmentioning

confidence: 99%

Emulsion Copolymerization of Acrylonitrile and Butadiene. Semibatch Strategies for Controlling Molecular Structure on the Basis of Calorimetric Measurements

Vega¹,

Gugliotta²,

Meira³

2002

Polym React Eng

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A semibatch emulsion copolymerization of acrylonitrile and butadiene is theoretically investigated, with the aim of controlling the molecular structure of the produced NBR. An open-loop estimator based on calorimetric measurements is proposed for monitoring the chemical composition, the average molecular weights, and the average degree of branching. With little effect on the other quality variables, the intermediate addition of acrylonitrile allows to produce a polymer with a constant chemical composition. Similarly, the intermediate addition of the chain transfer agent produces a polymer with either a fixed M w or with a prespecified linear variation of the average branching. The required feed profiles are obtained from a numerical inversion of a discrete process model. By increasing the initiator loads, the semibatch strategies also allow to increase the final conversion between 3% and 6%, without altering the reaction time nor deteriorating the polymer quality with respect to the batch. The numerical procedures were tested by inputing (relatively noisy) heat measurements from an industrial batch reactor.

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“…Detailed mathematical models of the semibatch copolymerization of A and B have been originally published by Dubé et al and Vega et al Even though meaningful differences have been detected in a few parameters of both models, the main simulated variables were checked to exhibit a low sensitivity to such parameters. The model parameters determined by Vega et al were adjusted to reproduce experimental data collected in an industrial plant.…”

Section: Introductionmentioning

confidence: 99%

A Closed‐Loop Control Strategy for Producing Nitrile Rubber of Uniform Chemical Composition in a Semibatch Reactor: A Simulation Study

Clementi

Suvire

Rossomando

et al. 2018

Macro Reaction Engineering

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To improve the quality of industrial nitrile rubbers, the copolymer chemical composition, pA(t), should ideally be kept constant along the reaction. This work proposes a closed‐loop control strategy for the semibatch operation of the reactor with the aim of regulating pA(t) within a reduced range of variability. The proposed strategy is evaluated by simulating a mathematical model of the process. To this effect, a simplified mathematical model of the reaction is first derived and then utilized to obtain a suboptimal control law and a soft‐sensor that estimates the polymerization rates. The suboptimal control law is compensated by adding a term proportional to errors in pA(t). The simulated example considers the production of the low‐composition AJLT grade, with the copolymerization reaction represented by a detailed mathematical model adjusted to an industrial plant. Due to the high performance of the soft‐sensor, the simulation results suggest that the proposed closed‐loop strategy is efficient to adequately regulate pA(t) in spite of structural and parametric uncertainties, while other quality variables remained practically unaffected.

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Mathematical Modeling of Emulsion Copolymerization of Acrylonitrile/Butadiene

Cited by 31 publications

References 78 publications

Emulsion copolymerization of styrene and butyl acrylate in the presence of a chain transfer agent.

Emulsion copolymerization of styrene and butyl acrylate in the presence of a chain transfer agent.

Emulsion Copolymerization of Acrylonitrile and Butadiene. Semibatch Strategies for Controlling Molecular Structure on the Basis of Calorimetric Measurements

A Closed‐Loop Control Strategy for Producing Nitrile Rubber of Uniform Chemical Composition in a Semibatch Reactor: A Simulation Study

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