PET/PEN blends of industrial interest as barrier materials. Part I. Many-scale molecular modeling of PET/PEN blends

Stefano Piccarolo, Paolo Cosoli, Marco Ferrone, Giuseppe Mensitieri, Sabrina Pricl, Maurizio Fermeglia

    Risultato della ricerca: Article

    33 Citazioni (Scopus)

    Abstract

    Mesoscale molecular simulations, based on parameters obtained through atomistic molecular dynamics and Monte Carlo calculations, havebeen used for modeling and predicting the behavior of PET/PEN blends. Different simulations have been performed in order to study and comparepure homopolymer blends with blends characterized by the presence of PET/PEN block copolymers acting as compatibilizer. A many-scalemolecular modeling strategy was devised to evaluate PET/PEN blend characteristics, simulate phase segregation in pure PET/PEN blends, anddemonstrate the improvement of miscibility due to the presence of the transesterification reaction products. The behavior of distribution densitiesand order parameters of the compatibilized blends demonstrates that mixing properties improve significantly, in agreement with experimentalevidences. Barrier properties such as oxygen diffusivity and permeability have also been evaluated by finite element simulations. Accordingly,many-scale modeling seems to be a successful way to estimate PET/PEN blend properties and behavior upon different concentrations andprocessing conditions.
    Lingua originaleEnglish
    pagine (da-a)5979-5989
    Numero di pagine11
    RivistaPolymer
    Volume47
    Stato di pubblicazionePublished - 2006

    Fingerprint

    Molecular modeling
    Compatibilizers
    Transesterification
    Homopolymerization
    Reaction products
    Block copolymers
    Molecular dynamics
    Solubility
    Oxygen

    All Science Journal Classification (ASJC) codes

    • Materials Chemistry
    • Organic Chemistry
    • Polymers and Plastics

    Cita questo

    Piccarolo, S., Cosoli, P., Ferrone, M., Mensitieri, G., Pricl, S., & Fermeglia, M. (2006). PET/PEN blends of industrial interest as barrier materials. Part I. Many-scale molecular modeling of PET/PEN blends. Polymer, 47, 5979-5989.

    PET/PEN blends of industrial interest as barrier materials. Part I. Many-scale molecular modeling of PET/PEN blends. / Piccarolo, Stefano; Cosoli, Paolo; Ferrone, Marco; Mensitieri, Giuseppe; Pricl, Sabrina; Fermeglia, Maurizio.

    In: Polymer, Vol. 47, 2006, pag. 5979-5989.

    Risultato della ricerca: Article

    Piccarolo, S, Cosoli, P, Ferrone, M, Mensitieri, G, Pricl, S & Fermeglia, M 2006, 'PET/PEN blends of industrial interest as barrier materials. Part I. Many-scale molecular modeling of PET/PEN blends', Polymer, vol. 47, pagg. 5979-5989.
    Piccarolo, Stefano ; Cosoli, Paolo ; Ferrone, Marco ; Mensitieri, Giuseppe ; Pricl, Sabrina ; Fermeglia, Maurizio. / PET/PEN blends of industrial interest as barrier materials. Part I. Many-scale molecular modeling of PET/PEN blends. In: Polymer. 2006 ; Vol. 47. pagg. 5979-5989.
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    abstract = "Mesoscale molecular simulations, based on parameters obtained through atomistic molecular dynamics and Monte Carlo calculations, havebeen used for modeling and predicting the behavior of PET/PEN blends. Different simulations have been performed in order to study and comparepure homopolymer blends with blends characterized by the presence of PET/PEN block copolymers acting as compatibilizer. A many-scalemolecular modeling strategy was devised to evaluate PET/PEN blend characteristics, simulate phase segregation in pure PET/PEN blends, anddemonstrate the improvement of miscibility due to the presence of the transesterification reaction products. The behavior of distribution densitiesand order parameters of the compatibilized blends demonstrates that mixing properties improve significantly, in agreement with experimentalevidences. Barrier properties such as oxygen diffusivity and permeability have also been evaluated by finite element simulations. Accordingly,many-scale modeling seems to be a successful way to estimate PET/PEN blend properties and behavior upon different concentrations andprocessing conditions.",
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    T1 - PET/PEN blends of industrial interest as barrier materials. Part I. Many-scale molecular modeling of PET/PEN blends

    AU - Piccarolo, Stefano

    AU - Cosoli, Paolo

    AU - Ferrone, Marco

    AU - Mensitieri, Giuseppe

    AU - Pricl, Sabrina

    AU - Fermeglia, Maurizio

    PY - 2006

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    N2 - Mesoscale molecular simulations, based on parameters obtained through atomistic molecular dynamics and Monte Carlo calculations, havebeen used for modeling and predicting the behavior of PET/PEN blends. Different simulations have been performed in order to study and comparepure homopolymer blends with blends characterized by the presence of PET/PEN block copolymers acting as compatibilizer. A many-scalemolecular modeling strategy was devised to evaluate PET/PEN blend characteristics, simulate phase segregation in pure PET/PEN blends, anddemonstrate the improvement of miscibility due to the presence of the transesterification reaction products. The behavior of distribution densitiesand order parameters of the compatibilized blends demonstrates that mixing properties improve significantly, in agreement with experimentalevidences. Barrier properties such as oxygen diffusivity and permeability have also been evaluated by finite element simulations. Accordingly,many-scale modeling seems to be a successful way to estimate PET/PEN blend properties and behavior upon different concentrations andprocessing conditions.

    AB - Mesoscale molecular simulations, based on parameters obtained through atomistic molecular dynamics and Monte Carlo calculations, havebeen used for modeling and predicting the behavior of PET/PEN blends. Different simulations have been performed in order to study and comparepure homopolymer blends with blends characterized by the presence of PET/PEN block copolymers acting as compatibilizer. A many-scalemolecular modeling strategy was devised to evaluate PET/PEN blend characteristics, simulate phase segregation in pure PET/PEN blends, anddemonstrate the improvement of miscibility due to the presence of the transesterification reaction products. The behavior of distribution densitiesand order parameters of the compatibilized blends demonstrates that mixing properties improve significantly, in agreement with experimentalevidences. Barrier properties such as oxygen diffusivity and permeability have also been evaluated by finite element simulations. Accordingly,many-scale modeling seems to be a successful way to estimate PET/PEN blend properties and behavior upon different concentrations andprocessing conditions.

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