Insight into the ATRP rate controlling ability of initiator structure: Micromolecular, macromolecular, and immobilized initiators

Zhou, Yin‐Ning; Luo, Zheng‐Hong

doi:10.1002/pola.27249

Cited by 13 publications

(11 citation statements)

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“…Using a developed model, Huang et al estimated the activation/deactivation rate coefficients of ATRP system involving macroinitiator . In a recent work, the effect of initiator types (i.e., micromolecular, macromolecular, and immobilized initiator) on the ATRP kinetics was studied through a developed mathematical model . Through estimating the activation and deactivation kinetic coefficients in different systems, the results shown in Figure indicated that the activity and deactivity of similar catalytic complex is the highest for microinitiator, lower for macroinitiator, and the lowest for immobilized initiator, which was attributed to the electronic and steric hindrance effect …”

Section: Batch Polymerization Rate and Average Chain Propertiesmentioning

confidence: 99%

See 1 more Smart Citation

State‐of‐the‐Art and Progress in Method of Moments for the Model‐Based Reversible‐Deactivation Radical Polymerization

Zhou

Luo

2016

Macro Reaction Engineering

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polymerization (FRP). However, because of the slow initiation, rapid propagation, and termination involving many different chain lengths, FRP is difficult to control over the polymer architectures and the minimum dispersity of the molar mass distribution is 2. [4,5] What's exciting is that controlled radical polymerization (also termed as reversible-deactivation radical polymerization (RDRP)) was discovered about two decades ago. [6,7] In most of RDRP systems, the initiation or degeneratively exchange is fast, propagation is relatively slow, and termination is suppressed per present chain, referring to the dominance of dormant chains in the final mixture. As a result, polymerization proceeds in a controlled manner, allowing one to prepare various well-defined block copolymers, stars, bottlebrushes, and hybrid materials. [6] Therefore, RDRP has attracted increasing interest from both academic and industrial fields. [8][9][10] Facing the increasing demand on high qualified and tailor-made polymeric materials, despite the technological promise, there are only limited products and investigations based on RDRP techniques at industrial scale. This can be attributed to the limited commercial RDRP agents Reversible-deactivation radical polymerization (RDRP) techniques have received lots of interest for the past 20 years, not only owing to their simple, mild reaction conditions and broad applicability, but also their accessibility to produce polymeric materials with well-defined structures. Modeling is widely applied to optimize the polymerization conditions and processes. In addition, there are numerous literatures on the kinetic and reactor models for RDRP processes, which show the accessibility on polymerization kinetics insight, process optimization, and controlling over chain microstructure with predetermined molecular weight and low dispersity, copolymer composition distribution, and sequence distribution. This review highlights the facility of the method of moments in the modeling field and presents a summary of the present state-of-the-art and future perspectives focusing on the model-based RDRP processes based on the method of moments. Summary on the current status and challenges is discussed briefly.in large quantities at reasonable costs and the extra cost of the polymer purification processes. [10] From the view point of chemical engineering, the productivity and quality of the polymer products, as well as the polymer chain composition and chain topology, are largely influenced by the engineering problems, such as micromixing, residence time distribution of reactor, mass and heat transfers. It normally takes a long time to obtain an optimized operation condition and products only through practices. The ongoing paradigm of polymerization processes begins to shift from process design and operation by experiments and empirical methods to one by the combination of experiments and mathematical models. [11,12] In order to speed up the industrialization of RDRP techniques, the polymerization engineers can take advant...

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Section: Batch Polymerization Rate and Average Chain Propertiesmentioning

confidence: 99%

“…Illustration of the effect of ATRP initiator types on activation and deactivation kinetic coefficients. (Reprinted with permission . 2014, WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim.…”

Section: Batch Polymerization Rate and Average Chain Propertiesmentioning

confidence: 99%

State‐of‐the‐Art and Progress in Method of Moments for the Model‐Based Reversible‐Deactivation Radical Polymerization

Zhou

Luo

2016

Macro Reaction Engineering

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“…The method of moments has been used extensively to study CRP systems. Examples on the application of this method to ATRP and RAFT can be found elsewhere [12,[48][49][50][51][52][53][54]. In particular, several works employed the method of moments for the simulation of NMP processes.…”

Section: Average Properties and Polymerizationmentioning

confidence: 99%

Deterministic Approaches for Simulation of Nitroxide-Mediated Radical Polymerization

Asteasuain

2018

International Journal of Polymer Science

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Since its development in the last decades, controlled radical polymerization (CRP) has become a very promising option for the synthesis of polymers with controlled structure. The design and production of tailor-made materials can be significantly improved by developing models capable of predicting the polymer properties from the operating conditions. Nitroxide-mediated polymerization (NMP) was the first of the three main variants of CRP to be discovered. Although it has lost preference over the years against other CRP alternatives, NMP is still an attractive synthesis method because of its simple experimental implementation and environmental friendliness. This review focuses on deterministic methods employed in mathematical models of NMP. It presents an overview of the different techniques that have been reported for modelling NMP processes in homogeneous and heterogeneous media, covering from the prediction of average properties to the latest techniques for modelling univariate and multivariate distributions of polymer properties. Finally, an outlook of model-based design studies of NMP processes is given.

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“…Many of the published papers present experimental results without a brief description of optimized conditions or an analysis of the reaction conditions influence on the material properties, and few research papers deals with tBMA simulations. Some traditional examples of works dealing with ATRP modeling for several monomers can be found in the literature [34][35][36][37][38][39][40][41][42][43][44][45][46] .…”

Section: Introductionmentioning

confidence: 99%

Numerical Simulation of Atom-Transfer Radical Polymerization of tert-butyl Methacrylate

Herrera

Vieira

2019

Mat. Res.

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Block copolymers based on tert-butyl methacrylate (tBMA) have many uses, such as thermoresponsive polymers, amphiphilic copolymers, and many applications in the medical field. Atom-transfer radical polymerization (ATRP) is the main technique to produce these controlled macromolecular architectures. This paper provides a simplified kinetic modeling and computational study of tBMA ATRP. The main objective is to understand the behavior of chemical species in the reaction and its influence on polymer properties (molecular weight and dispersity). The proposed model presented good reproducibility of the experimental data, with average errors less than 10%. The simulations indicated a strong initiator and catalyst concentration dependence on the monomer conversion. Although the highest initiator proportion induced a dispersity increase in conversions less than 20%, in general, for tBMA ATRP, the range of operational condition cannot affect dispersity directly. In addition, our finds about the effect of K eq on polymer properties indicated that to conduct the reaction using catalyst systems with K eq around 10-5-10-6 would provide very low dispersity polymers in a fast reaction time.

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Insight into the ATRP rate controlling ability of initiator structure: Micromolecular, macromolecular, and immobilized initiators

Cited by 13 publications

References 73 publications

State‐of‐the‐Art and Progress in Method of Moments for the Model‐Based Reversible‐Deactivation Radical Polymerization

State‐of‐the‐Art and Progress in Method of Moments for the Model‐Based Reversible‐Deactivation Radical Polymerization

Deterministic Approaches for Simulation of Nitroxide-Mediated Radical Polymerization

Numerical Simulation of Atom-Transfer Radical Polymerization of tert-butyl Methacrylate

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