Macromol. React. Eng. 2/2018

Touloupidis, Vasileios; Albrecht, A. C.; Soares, João B. P.

doi:10.1002/mren.201870003

Cited by 24 publications

(56 citation statements)

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“…[9] At this stage however, the absolute value of each parameter (for a given temperature) is estimated irrespective of the possible underlying kinetic mechanisms. The polymerization rate, R p , the rate of production/consumption of the living chains, [ ] d Y dt , and the rate of consumption of catalyst, [ ] d C dt , can be described by the following expressions: [6,[10][11][12]…”

Section: Apparent Activation Propagation and Deactivationmentioning

confidence: 99%

“…Assuming that polymerization takes place in steady state, the above expressions can be integrated to the following expression for the rate of polymerization: When a second monomer is present, the apparent kinetic parameter is calculated as [6] ∑ ∑ ( )…”

Section: Apparent Activation Propagation and Deactivationmentioning

confidence: 99%

“…Finally, it is noted that the deconvolution process can be further expanded to more complex microstructural characteristics such as the CCD as well as the CSLD but this analysis is beyond the scope of this work. [6,[17][18][19][20]…”

Section: Distribution Split and Deconvolutionmentioning

confidence: 99%

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An Integrated PRE Methodology for Capturing the Reaction Performance of Single‐ and Multi‐site Type Catalysts Using Bench‐Scale Polymerization Experiments

Touloupidis

Rittenschober

Paulik

2020

Macro Reaction Engineering

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applications (from building and construction to automotive, packaging, and medical applications). The humble polymer consisting of building blocks of ethylene, propylene and α-olefins is actually far from being simple, able to be formulated under infinite combinations of the inter-and intramolecular distributions that describe it. Polymer reaction engineering (PRE) offers the theoretical background for describing the catalytic olefin polymerization process. The scope is to develop a modeling pathway from polymerization process conditions to polymer microstructure and end-use properties. This enables us not only to better understand the process but also to establish a mathematical tool for predicting the reactor and the polymer performance under different reaction conditions. This PRE pathway consists of concrete and well-defined steps (Figure 1): [3] The scope of polymer reaction engineering (PRE) is to develop a modeling pathway from polymerization process conditions to polymer microstructure and end-use properties. The catalyst is the heart of the low-pressure polymerization and its kinetic parameters constitute the cornerstone of this pathway, without which none of the modeling steps can be established. In this work, an integrated PRE methodology for capturing the reaction performance of single-and multi-site type catalysts is presented. According to the methodology proposed, the catalyst kinetic parameters are estimated based on a series of targeted bench-scale polymerization experiments and characterization combined with polymer reaction engineering modeling.

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Section: Apparent Activation Propagation and Deactivationmentioning

confidence: 99%

Section: Apparent Activation Propagation and Deactivationmentioning

confidence: 99%

See 1 more Smart Citation

An Integrated PRE Methodology for Capturing the Reaction Performance of Single‐ and Multi‐site Type Catalysts Using Bench‐Scale Polymerization Experiments

Touloupidis

Rittenschober

Paulik

2020

Macro Reaction Engineering

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“…Deconvolution is a technique that can be used to help identify a number of site types and chain microstructures of polymers produced on each site type from overall microstructural distributions. [ 9–19 ] Previous works have investigated deconvolution of MWD obtained from gel permeation chromatography [ 20–25 ] and deconvolution of CCD obtained from temperature rising elution fractionation, [ 26–30 ] crystallization analysis fractionation, [ 31,32 ] or crystallization elution fractionation. [ 33 ] Recently, several simultaneous deconvolution strategies have been developed to avoid the inconsistency on a number of site types estimated from deconvolution of the same sample with different microstructural information.…”

Section: Introductionmentioning

confidence: 99%

Identification of Site Types for Ethylene/1‐Olefin Copolymerization in Two‐Reactor System Using Simultaneous Deconvolution of Molecular Weight and Chemical Composition Distribution

Chayrattanaroj

Anantawaraskul

2020

Macromolecular Symposia

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Ethylene/1-olefin copolymers have been commercially produced with multiple-site-type Ziegler-Natta catalysts in a two-reactor system, which allows the production of polymers with a broad range of microstructures and properties. In this work, the simultaneous deconvolution procedure for two-reactor system is developed to help identify an appropriate number of site types for catalysts in each reactor, estimate chain microstructures, and mass fraction of polymers produced on each site type, and also estimate mass fraction of polymers produced from each reactor. This simultaneous deconvolution procedure will allow us to understand the behavior of each site type in each reactor, which will lead to a better control of polymer chain microstructures for such a complex system.

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“…Deconvolution of molecular weight distribution (MWD) obtained from gel permeation chromatography (GPC) [ 16–21 ] and deconvolution of chemical composition distribution (CCD) obtained from temperature rising elution fractionation (TREF), [ 22–26 ] crystallization analysis fractionation (CRYSTAF), [ 27–28 ] and crystallization elution fraction (CEF) [ 29 ] have been investigated. Simultaneous deconvolution of MWD and CCD have also been proposed to help avoid possible discrepancies on a number of site types and model parameters when deconvolution of MWD and CCD of the same sample are considered separately.…”

Section: Introductionmentioning

confidence: 99%

Application of Genetic Algorithm in Simultaneous Deconvolution: Case Studies of Ethylene/1‐Butene Copolymers with Direct and Inverse MW/CC Relationships

Khayanying

Anantawaraskul

2020

Macromolecular Symposia

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For multiple-site-type catalytic system, simultaneous deconvolution of molecular weight distribution and chemical composition distribution can be used to determine the number of site types and chain microstructures of polymers produced on each site type. In the conventional deconvolution with generalized reduced gradient (GRG) nonlinear algorithm, appropriate initial guesses are often required. In the case that the relationship between molecular weight and comonomer content (MW/CC) is not known, inadequate initial guesses can lead to inaccurate parameter estimation. In this work, genetic algorithm is considered as an alternative optimization tool during simultaneous deconvolution with the advantage that it can reach the global solution without relying on the adequate initial guesses. The proposed approach is validated with simulated data of model ethylene/1-butene copolymers with inverse and direct MW/CC relationships and benchmarked with the conventional GRG technique.

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Macromol. React. Eng. 2/2018

Cited by 24 publications

References 0 publications

An Integrated PRE Methodology for Capturing the Reaction Performance of Single‐ and Multi‐site Type Catalysts Using Bench‐Scale Polymerization Experiments

An Integrated PRE Methodology for Capturing the Reaction Performance of Single‐ and Multi‐site Type Catalysts Using Bench‐Scale Polymerization Experiments

Identification of Site Types for Ethylene/1‐Olefin Copolymerization in Two‐Reactor System Using Simultaneous Deconvolution of Molecular Weight and Chemical Composition Distribution

Application of Genetic Algorithm in Simultaneous Deconvolution: Case Studies of Ethylene/1‐Butene Copolymers with Direct and Inverse MW/CC Relationships

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