Combination of a Monte Carlo approach with the contact time distribution concept for the steady-state modeling of an isothermal heterogeneous coordinated anionic ring opening polymerization reactor

Tayakout‐Fayolle, Mélaz; Jallut, Christian; Pollet, Éric; Hamaide, Thierry

doi:10.1016/s0009-2509(02)00661-9

Cited by 6 publications

(4 citation statements)

References 28 publications

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“…Deterministic as well as stochastic modelling techniques have been applied in combination with extensive experimental kinetic studies to obtain improved mechanistic insights, both at the laboratory and industrial scale. [165][166][167][168][169][170][171][172][173][174][175] Regression analysis was performed to retrieve the key rate coefficients and Arrhenius parameters, allowing a clear mapping of the effect of the monomer type and its substituents on the overall performance. For example, Wiesbrock et al 176 highlighted the importance of the selection of the correct substituent for the fast and controlled cationic ring opening polymerization (CROP) of 2-oxazolines via a classification of the propagation reactivities.…”

Section: Univariate Design Of Polymer Microstructurementioning

confidence: 99%

Model-based design of the polymer microstructure: bridging the gap between polymer chemistry and engineering

et al. 2015

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The performance of polymeric materials depends strongly on the control over the polymer microstructure during the synthesis step. In this review, attention is paid to the potential of microkinetic modelling to facilitate the identification of optimal reactants and reaction conditions to design the polymer microstructure in bulk and solution (post) polymerisation processes. Focus is on living polymerization, reversible deactivation radical polymerization (RDRP) and "click" chemistry techniques, covering both batch and continuous synthesis approaches. A description according to the increasing level of macromolecular detail and thus modelling complexity is provided, including not only the characterization of the polymer microstructure via a finite number of variates (e.g. chain length, overall composition and branching content) but also its explicit visualisation by the simulation of the architecture and monomer sequences of a representative number of individual polymer chains. Several complementary case studies are included to demonstrate the high relevance of model-based design for the development of improved and novel synthetic protocols for precision control

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Section: Univariate Design Of Polymer Microstructurementioning

confidence: 99%

Model-based design of the polymer microstructure: bridging the gap between polymer chemistry and engineering

et al. 2015

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“…In the case of a catalytic heterogeneous reactor, the chemical reaction occurs within the pores of the catalyst pellets so that the active zone is the stagnant phase. This concept has recently been applied to the modelling of a heterogeneous polymerisation reactor (Tayakout-Fayolle et al, 2003). This approach has also been used to detect flow maldistributions in heterogeneous reactors Dudukovic, 1990, 1992).…”

Section: The Concept Of Contact Time Distribution According To Shinnamentioning

confidence: 99%

“…The simulated data are obtained by using the model given with its Laplace transform. The corresponding equations are as follows (Tayakout-Fayolle et al, 2003):…”

Section: Application To Data Obtained By Simulationmentioning

confidence: 99%

A new technique for the determination of contact time distribution (CTD) from tracers experiments in heterogeneous systems

Tayakout‐Fayolle

Othman

Jallut

2005

Chemical Engineering Science

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“…2,3 Recently, Monte Carlo technique has been introduced and received many attentions in the field of polymerization kinetics with the development of computer technique and mathematical algorithm. [4][5][6][7][8] The ability of the Monte Carlo technique to model the complete polymerization process or even product properties facilitates a more rigorous examination of whether the assumed kinetic mechanism and coefficients provide an adequate representation of the polymerization itself. 4 Up to now, there have been many published articles 1,2,[9][10][11][12] regarding the polymerization kinetics.…”

Section: Introductionmentioning

confidence: 99%

Multiple active site Monte Carlo model for heterogeneous Ziegler‐Natta propylene polymerization

Luo

Shi

Zhu

2009

J of Applied Polymer Sci

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In this study, the kinetics of propylene polymerization catalyzed with the fourth heterogeneous Ziegler-Natta catalyst is studied. More than one type of active site is present in the propylene polymerization based on an analysis of the GPC curves. A multiple active site kinetic model (MSmodel) is proposed by using Monte Carlo technique. Good agreements in the polymerization kinetics are achieved for fitting the kinetic profiles with the MSmodel. In addition, the MSmodel is used to describe the dynamic evolutions of the active sites and their effects on the propylene polymerization. The simulated results indicate that different types of active sites have different polymerization kinetics and the site type can affect the propylene polymerization kinetics.

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Combination of a Monte Carlo approach with the contact time distribution concept for the steady-state modeling of an isothermal heterogeneous coordinated anionic ring opening polymerization reactor

Cited by 6 publications

References 28 publications

Model-based design of the polymer microstructure: bridging the gap between polymer chemistry and engineering

Model-based design of the polymer microstructure: bridging the gap between polymer chemistry and engineering

A new technique for the determination of contact time distribution (CTD) from tracers experiments in heterogeneous systems

Multiple active site Monte Carlo model for heterogeneous Ziegler‐Natta propylene polymerization

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