Molecular modeling of metallocene catalyzed copolymerisation of ethylene with functional comonomers

Lisbeth Ahjopalo, Barbro Löfgren (Corresponding Author), Kimmo Hakala, Lars-Olof Pietilä

Research output: Contribution to journalArticleScientificpeer-review

21 Citations (Scopus)

Abstract

Metallocene catalyzed copolymerization of ethylene with comonomers having polar functional groups (alcohols, carboxylic acids and esters) has been studied experimentally and by molecular modeling. The polar functional groups strongly reduce the activity of the catalyst. The deactivation of the catalyst is investigated with DFT calculations on some model systems. The effect of the spacer length between the double bond and the functional group is analyzed using molecular dynamics and molecular mechanics methods, and compared with experiments.
Original languageEnglish
Pages (from-to)1519-1528
Number of pages10
JournalEuropean Polymer Journal
Volume35
Issue number8
DOIs
Publication statusPublished - 1999
MoE publication typeA1 Journal article-refereed

Fingerprint

Molecular modeling
copolymerization
Copolymerization
Functional groups
Ethylene
ethylene
catalysts
Catalysts
Molecular mechanics
Carboxylic Acids
Carboxylic acids
Discrete Fourier transforms
carboxylic acids
deactivation
spacers
Molecular dynamics
esters
Esters
alcohols
Alcohols

Cite this

Ahjopalo, Lisbeth ; Löfgren, Barbro ; Hakala, Kimmo ; Pietilä, Lars-Olof. / Molecular modeling of metallocene catalyzed copolymerisation of ethylene with functional comonomers. In: European Polymer Journal. 1999 ; Vol. 35, No. 8. pp. 1519-1528.
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Molecular modeling of metallocene catalyzed copolymerisation of ethylene with functional comonomers. / Ahjopalo, Lisbeth; Löfgren, Barbro (Corresponding Author); Hakala, Kimmo; Pietilä, Lars-Olof.

In: European Polymer Journal, Vol. 35, No. 8, 1999, p. 1519-1528.

Research output: Contribution to journalArticleScientificpeer-review

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AU - Ahjopalo, Lisbeth

AU - Löfgren, Barbro

AU - Hakala, Kimmo

AU - Pietilä, Lars-Olof

PY - 1999

Y1 - 1999

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AB - Metallocene catalyzed copolymerization of ethylene with comonomers having polar functional groups (alcohols, carboxylic acids and esters) has been studied experimentally and by molecular modeling. The polar functional groups strongly reduce the activity of the catalyst. The deactivation of the catalyst is investigated with DFT calculations on some model systems. The effect of the spacer length between the double bond and the functional group is analyzed using molecular dynamics and molecular mechanics methods, and compared with experiments.

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