CFD modeling for the prediction of molecular weight distribution in the LDPE autoclave reactor: Effects of non-ideal mixing

Shin, Sunkyu; Choi, Sam‐Wook; Na, Jonggeol; Jung, Inhwa; Kim, Minkyu; Park, Myung-June; Lee, Won Bo

doi:10.1016/j.cej.2021.131829

Cited by 12 publications

(2 citation statements)

References 60 publications

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“…Compared with other processes, the slurry olefin polymerization process has intrinsic advantages such as easy heat removal, mild operating conditions, and a simple process . The multiscale modeling work in the olefin polymerization field has been extensively conducted because of its enormous multiplicity in catalyst type, operating condition, polymerization technology and product quality, − as shown in Figure . Mathematical models were usually developed under the hypothesis of an isothermal system due to the excellent temperature control characteristics, and assuming that the reactor is well mixed for laboratory-scale polymerization or under high stirring intensity is reasonable .…”

Section: Introductionmentioning

confidence: 99%

Modeling of Slurry Phase Olefin Polymerizations in a Semibatch Well-Mixed Stirred Tank: Effect of Mass Transfer

Zhang,

Jia,

Kong

et al. 2023

Ind. Eng. Chem. Res.

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A multiscale model of slurry-phase olefin polymerization is developed by extending the multigrain model to account for the existence of gas–liquid mass transfer resistance in an isothermal semibatch reactor. The comprehensive model integrates the reaction kinetic model, single particle model, and overall mass conservation balance together, which is implemented on the platform of OpenFOAM. Meanwhile, a set of methods is provided to evaluate the interdependence of mass transfer resistance and polymerization reactions. The model prediction is validated with the literature data. The influences of operating conditions on the polymerization rate and polymer properties are also discussed. The results show that due to the lower monomer concentration and higher mass transfer resistance under high temperature and low pressure conditions, the gas–liquid mass transfer and intraparticle diffusion controlled period persist longer, leading to poor polymer quality. In addition, the number-average molecular weight increases with increasing pressure, while it decreases with increasing temperature.

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Section: Introductionmentioning

confidence: 99%

Modeling of Slurry Phase Olefin Polymerizations in a Semibatch Well-Mixed Stirred Tank: Effect of Mass Transfer

Zhang,

Jia,

Kong

et al. 2023

Ind. Eng. Chem. Res.

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“…A mathematical model of the ARGET ATRP copolymerization of SAN that could compute the bivariate MWD–CCD efficiently in terms of CPU resources and time would be a powerful tool for the understanding and operation of this process. The probability generating function (pgf) technique is a very efficient method for modeling multivariate distributions and is particularly suitable for parallel computing. , The pgf method has been used previously by the authors for modeling univariate and bivariate distributions of linear and branched polymers ,,,− as well as by other research groups and proved to be efficient and accurate. This technique is based on solving the transformed pgf equations of the infinite population balances that describe a certain process and subsequently inverting the resulting pgf to recover the desired distribution.…”

Section: Introductionmentioning

confidence: 99%

Modeling of the Activators Regenerated by Electron Transfer Copolymerization of Styrene-Acrylonitrile with Prediction of the Bivariate Molecular Weight Distribution─Copolymer Composition Distribution Using Parallel Computing and Probability Generating Functions

Asteasuain

Pintos

Fortunatti

et al. 2022

Ind. Eng. Chem. Res.

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A mathematical model of the activators regenerated by electron transfer atom transfer radical polymerization copolymerization of styrene-acrylonitrile (SAN) is developed for the first time that calculates the bivariate molecular weight distribution (MWD)-copolymer composition distribution (CCD) of the copolymer. In addition, the model calculates the overall MWD, the overall CCD, average molecular weights and composition, and conversion. The model is implemented in the open-source programming language Julia, a high-level language designed for scientific computing, which is easy to use and that performs very fast calculations. The probability generating function technique is used to process the infinite population balances of the system. The mathematical model, composed of a very large system of equations, is solved by applying parallel computing to speed up its execution. In this way, the distributions of polymer properties are calculated in a very efficient manner. The evolution of the joint MWD−CCD and other molecular properties along the reaction path is analyzed under different operating conditions. The model allows obtaining very detailed insights into the copolymer microstructure during the polymerization reaction.

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Molecular weight distribution modeling of LDPE in a continuous stirred-tank reactor using coupled deterministic and stochastic approach

Choi

Lee

Park

et al. 2022

Korean J. Chem. Eng.

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CFD modeling for the prediction of molecular weight distribution in the LDPE autoclave reactor: Effects of non-ideal mixing

Cited by 12 publications

References 60 publications

Modeling of Slurry Phase Olefin Polymerizations in a Semibatch Well-Mixed Stirred Tank: Effect of Mass Transfer

Modeling of Slurry Phase Olefin Polymerizations in a Semibatch Well-Mixed Stirred Tank: Effect of Mass Transfer

Modeling of the Activators Regenerated by Electron Transfer Copolymerization of Styrene-Acrylonitrile with Prediction of the Bivariate Molecular Weight Distribution─Copolymer Composition Distribution Using Parallel Computing and Probability Generating Functions

Molecular weight distribution modeling of LDPE in a continuous stirred-tank reactor using coupled deterministic and stochastic approach

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