Modeling the Polymeric Microstructure of LDPE in Tubular and Autoclave Reactors with a Coupled Deterministic and Stochastic Simulation Approach

Neuhaus, Eric; Herrmann, Thomas; Vittorias, Iakovos; Lilge, Dieter; Mannebach, Gerd; Gonioukh, Andrei; Busch, Markus

doi:10.1002/mats.201400090

Cited by 2 publications

(3 citation statements)

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“…The general shape of the g curves agrees with experimental reports on various LDPEs obtained in tubular and autoclave reactors. 37 It also agrees with theoretical trends from Krallis and co-workers, 19 obtained with a discretized model for autoclave reactors and from Meimaroglou and Kiparissides 13 obtained with an MC model for a tubular reactor.…”

Section: Industrial and Engineering Chemistry Researchsupporting

confidence: 79%

“…Recently, Neuhaus and co-workers 19 and Eckes and Busch 20 combined the advantages of probabilistic and deterministic approaches to model the high-pressure polymerization of ethylene in industrial tubular and autoclave reactors. Concentrations, temperatures, and pressures were calculated deterministically, and subsequently the detailed microstructure of individual macromolecules was simulated in an MC algorithm.…”

Section: Introductionmentioning

confidence: 99%

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LDPE Production in Tubular Reactors: Comprehensive Model for the Prediction of the Joint Molecular Weight-Short (Long) Chain Branching Distributions

Dietrich

Sarmoria

Brandolin

et al. 2019

Ind. Eng. Chem. Res.

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Good control on molecular properties, and as a consequence on end-use properties, is very important for low-density polyethylene (LDPE) manufacturers. However, the connection between the architecture of polymer chains and the kinetic mechanism and polymerization conditions is still a subject of study. In this work, we present a comprehensive model of the polymerization of ethylene in high-pressure tubular reactors. In addition to the usual predictions of conversion, temperature profiles, and average molecular properties, this model also provides bivariate distributions such as molecular-weight–long-chain branching distribution and molecular-weight–short-chain branching distribution of LDPE produced under different operating conditions. The 2D probability-generating function technique is applied to obtain the bivariate distributions. This is a deterministic technique that allows the calculation of the distributions without any prior assumption of their shape.

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Section: Industrial and Engineering Chemistry Researchsupporting

confidence: 79%

Section: Introductionmentioning

confidence: 99%

LDPE Production in Tubular Reactors: Comprehensive Model for the Prediction of the Joint Molecular Weight-Short (Long) Chain Branching Distributions

Dietrich

Sarmoria

Brandolin

et al. 2019

Ind. Eng. Chem. Res.

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“…While previous researches have only been able to provide experimental and simulation methods for determining the main branches (LCB and SCB) content, branches position, and branches length . But in this work, the branches on branch were identified in terms of number, length, and position of the branch.…”

Section: Resultsmentioning

confidence: 99%

Prediction of branch on branch and topological characteristics of low‐density polyethylene polymerization by a novel stochastic approach

Taheri

Najafi

Motahari

2020

Polymers for Advanced Techs

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A novel approach using Monte Carlo method applied to simulation of low-density polyethylene (LDPE) polymerization in tubular reactor showing topological characteristics, and the comprehensive kinetic mechanism has been taken into consideration.The results show the precise details of the structure of a chain in the three levels of the backbone, the main branches, and branches on branch. The chain types include dead polymer, dead polymer with unsaturated end, and live polymer with primary radical, secondary radical, and tertiary radical. In this work, the branches on branch were identified in terms of number, length, and position of the branch. Sixty percent of branches on branch are 1 to 5 carbons long, and the longest branch on branch is about 50 carbons. Thus, this study provides a tool for more accurately mapping the polymer chains architecture, superior to determine the number, and position of longand short-chain branches in past researches. Finally, this approach will advance the prediction of microstructure-related properties of polymer one step further. K E Y W O R D S branch on branch, LDPE, Monte Carlo simulation, radical polymerization, topological characteristics

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Modeling the Polymeric Microstructure of LDPE in Tubular and Autoclave Reactors with a Coupled Deterministic and Stochastic Simulation Approach

Cited by 2 publications

References 0 publications

LDPE Production in Tubular Reactors: Comprehensive Model for the Prediction of the Joint Molecular Weight-Short (Long) Chain Branching Distributions

LDPE Production in Tubular Reactors: Comprehensive Model for the Prediction of the Joint Molecular Weight-Short (Long) Chain Branching Distributions

Prediction of branch on branch and topological characteristics of low‐density polyethylene polymerization by a novel stochastic approach

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