Multivariate Linear Regression Models to Predict Monomer Poisoning Effect in Ethylene/Polar Monomer Copolymerization Catalyzed by Late Transition Metals

Zhao, Wei; Liu, Zhihao; Zhao, Yanan; Luo, Yi; He, Shengbao

doi:10.3390/inorganics10020026

Cited by 4 publications

(4 citation statements)

References 59 publications

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“…The synthesis is compatible with a large range of comonomers with various functionalities that would not be feasible when using typical industrial Ziegler-Natta or metallocene catalysts where any "polar" moieties such as hydroxyl or amine groups would poison the catalyst. [32,33] Instead, by using free radical polymerization, it is possible to introduce such polar groups directly without any protecting group (Figure 1).…”

Section: Resultsmentioning

confidence: 99%

Polyethylene Based Ionomers as High Voltage Insulation Materials

D'Auria

Pourrahimi

Favero

et al. 2023

Adv Funct Materials

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Polyethylene based ionomers are demonstrated to feature a thermo‐mechanical and dielectric property portfolio that is comparable to cross‐linked polyethylene (XLPE), which may enable the design of more sustainable high voltage direct‐current (HVDC) power cables, a crucial component of future electricity grids that seamlessly integrate renewable sources of energy. A new type of ionomer is obtained via high‐pressure/high‐temperature free radical copolymerization of ethylene in the presence of small amounts of ion‐pair comonomers comprising amine terminated methacrylates and methacrylic acid. The synthesized ionomers feature a crystallinity, melting temperature, rubber plateau modulus and thermal conductivity like XLPE but remain melt‐processable. Moreover, the preparation of the ionomers is free of byproducts, which readily yields a highly insulating material with a low dielectric loss tangent and a low direct‐current (DC) electrical conductivity of 1 to 6·10−14 S m−1 at 70 °C and an electric field of 30 kV mm−1. Evidently, the investigated ionomers represent a promising alternative to XLPE‐based high voltage insulation, which may permit to ease the production as well as end‐of‐use recycling of HVDC power cables by combining the advantages of thermoset and thermoplastic materials while avoiding the formation of byproducts.

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Section: Resultsmentioning

confidence: 99%

Polyethylene Based Ionomers as High Voltage Insulation Materials

D'Auria

Pourrahimi

Favero

et al. 2023

Adv Funct Materials

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“…Our group [42,43] has sequentially investigated both the homopolymerization of ethylene and its copolymerization with polar monomers using palladium and nickel complexes. The results suggest that the geometric parameters and electron occupancies function as molecular descriptors, effectively explaining the factors influencing the chain initiation of ethylene homopolymerization and copolymerization with polar monomers.…”

Section: Introductionmentioning

confidence: 99%

Theoretical Studies on the Insertion Reaction of Polar Olefinic Monomers Mediated by a Scandium Complex

Wen,

Ren,

Zhang

et al. 2024

Inorganics

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This study aimed to investigate the insertion reaction of the polar monomers mediated by the cationic rare earth metal complex [(C5H5)Sc(NMe2CH2C6H4-o)]+ utilizing a combination of density functional theory (DFT) calculations and multivariate linear regression (MLR) methods. The chain initiation step of the insertion reaction could be described by the poisoning effect and the ease of monomer insertion, which could be represented via the DFT-calculated energy difference between σ- and π-coordination complexes (ΔΔE) and insertion energy barrier (ΔG≠), respectively. The results indicate that ΔΔE and ΔG≠ can be predicted by only several descriptors using multiple linear regression methods, with a root mean squared error (RMSE) of less than 2.5 kcal/mol. Furthermore, the qualitative analysis of the MLR models provided effective information on the key factors governing the insertion reaction chain initiation.

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“…Further modification to these catalysts by Brookhart, Jordan, Nozaki, Shimizu, Carrow, Chen, Cai, Jian, Li, etc., led to enhanced catalytic properties. Reviews have been extensively summarized based on catalyst classifications by Chen [11,[28][29][30], Jian [10,31,32], Nozaki [2,33], Li [34], Cao [35], etc., including advanced catalytic tuning strategies containing external stimuli [36] and secondary interactions [37][38][39][40], the coordination-insertion mechanism [3,41] containing the monomer poisoning effect [42] and the functions of custom-made polar monomers [31,32]. Except for the most challenging substrates such as fundamental polar monomers, a variety of nickel catalysts with bidentate ligands have also been developed for the effective copolymerization of olefins with nonvinyl polar monomers [33], including disubstituted ethene comonomers, ester-disubstituted carbene and CO [43][44][45][46], e.g., the nonalternating copolymerization of ethylene with CO to incorporate in-chain keto groups in polyethylene chains with high molecular weight while retaining desirable material properties [44].…”

Section: Introductionmentioning

confidence: 99%

Recent Advances in the Copolymerization of Ethylene with Polar Comonomers by Nickel Catalysts

et al. 2022

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The less-expensive and earth-abundant nickel catalyst is highly promising in the copolymerization of ethylene with polar monomers and has thus attracted increasing attention in both industry and academia. Herein, we have summarized the recent advancements made in the state-of-the-art nickel catalysts with different types of ligands for ethylene copolymerization and how these modifications influence the catalyst performance, as well as new polymerization modulation strategies. With regard to α-diimine, salicylaldimine/ketoiminato, phosphino-phenolate, phosphine-sulfonate, bisphospnine monoxide, N-heterocyclic carbene and other unclassified chelates, the properties of each catalyst and fine modulation of key copolymerization parameters (activity, molecular weight, comonomer incorporation rate, etc.) are revealed in detail. Despite significant achievements, many opportunities and possibilities are yet to be fully addressed, and a brief outlook on the future development and long-standing challenges is provided.

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Multivariate Linear Regression Models to Predict Monomer Poisoning Effect in Ethylene/Polar Monomer Copolymerization Catalyzed by Late Transition Metals

Cited by 4 publications

References 59 publications

Polyethylene Based Ionomers as High Voltage Insulation Materials

Polyethylene Based Ionomers as High Voltage Insulation Materials

Theoretical Studies on the Insertion Reaction of Polar Olefinic Monomers Mediated by a Scandium Complex

Recent Advances in the Copolymerization of Ethylene with Polar Comonomers by Nickel Catalysts

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