Interactions between cationic amylose derivatives and a pulp fiber model surface studied by molecular modelling

L. Kela, J. Knuutinen, J. Linnanto, R. Suontamo, Soili Peltonen, K. Kataja

    Research output: Contribution to journalArticleScientificpeer-review

    9 Citations (Scopus)

    Abstract

    This study was performed in order to obtain more information about the interactions between pulp fibers and acetylated cationic starch derivatives on a molecular scale. The adsorption of the polymers on the fiber surface was studied by simulating polymers on a fiber model surface at 300 K. Fractional atomic coordinates of regenerated cellulose II were used to generate a cellulose fiber surface model. Carboxylate groups were added on the cellulose surface to represent the anionic charge of pulp fiber which originates from hemicelluloses. Amylose chains cationized and acetylated atom by atom were chosen to represent four different starch derivatives. Atomic charges used in simulations were calculated by a semi-empirical PM3 single point calculation. In addition, the effect of water and counter ions was considered. It was observed that especially cationization, but also the degree of acetylation of the modified amylose chains had an effect on the interaction between the model surface and the polymer. This suggests that ionic interactions were dominant but also electrostatic interactions between OH and acetylated groups were significant in the adsorption process. The force field used and the presence of water molecules and counter ions also affected the adsorption of these polymers on the model surface.
    Original languageEnglish
    Pages (from-to)1-12
    JournalJournal of Molecular Structure: THEOCHEM
    Volume819
    Issue number1-3
    DOIs
    Publication statusPublished - 2007
    MoE publication typeA1 Journal article-refereed

    Fingerprint

    Amylose
    Molecular modeling
    Pulp
    Polymers
    Cellulose
    Adsorption
    Derivatives
    fibers
    Fibers
    cellulose
    Starch
    Radiation counters
    starches
    polymers
    interactions
    Ions
    adsorption
    Water
    counters
    Acetylation

    Keywords

    • molecular modelling
    • pulp fiber
    • cationic starch
    • amylose
    • adsorption

    Cite this

    Kela, L. ; Knuutinen, J. ; Linnanto, J. ; Suontamo, R. ; Peltonen, Soili ; Kataja, K. / Interactions between cationic amylose derivatives and a pulp fiber model surface studied by molecular modelling. In: Journal of Molecular Structure: THEOCHEM. 2007 ; Vol. 819, No. 1-3. pp. 1-12.
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    abstract = "This study was performed in order to obtain more information about the interactions between pulp fibers and acetylated cationic starch derivatives on a molecular scale. The adsorption of the polymers on the fiber surface was studied by simulating polymers on a fiber model surface at 300 K. Fractional atomic coordinates of regenerated cellulose II were used to generate a cellulose fiber surface model. Carboxylate groups were added on the cellulose surface to represent the anionic charge of pulp fiber which originates from hemicelluloses. Amylose chains cationized and acetylated atom by atom were chosen to represent four different starch derivatives. Atomic charges used in simulations were calculated by a semi-empirical PM3 single point calculation. In addition, the effect of water and counter ions was considered. It was observed that especially cationization, but also the degree of acetylation of the modified amylose chains had an effect on the interaction between the model surface and the polymer. This suggests that ionic interactions were dominant but also electrostatic interactions between OH and acetylated groups were significant in the adsorption process. The force field used and the presence of water molecules and counter ions also affected the adsorption of these polymers on the model surface.",
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    author = "L. Kela and J. Knuutinen and J. Linnanto and R. Suontamo and Soili Peltonen and K. Kataja",
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    Interactions between cationic amylose derivatives and a pulp fiber model surface studied by molecular modelling. / Kela, L.; Knuutinen, J.; Linnanto, J.; Suontamo, R.; Peltonen, Soili; Kataja, K.

    In: Journal of Molecular Structure: THEOCHEM, Vol. 819, No. 1-3, 2007, p. 1-12.

    Research output: Contribution to journalArticleScientificpeer-review

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    T1 - Interactions between cationic amylose derivatives and a pulp fiber model surface studied by molecular modelling

    AU - Kela, L.

    AU - Knuutinen, J.

    AU - Linnanto, J.

    AU - Suontamo, R.

    AU - Peltonen, Soili

    AU - Kataja, K.

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    N2 - This study was performed in order to obtain more information about the interactions between pulp fibers and acetylated cationic starch derivatives on a molecular scale. The adsorption of the polymers on the fiber surface was studied by simulating polymers on a fiber model surface at 300 K. Fractional atomic coordinates of regenerated cellulose II were used to generate a cellulose fiber surface model. Carboxylate groups were added on the cellulose surface to represent the anionic charge of pulp fiber which originates from hemicelluloses. Amylose chains cationized and acetylated atom by atom were chosen to represent four different starch derivatives. Atomic charges used in simulations were calculated by a semi-empirical PM3 single point calculation. In addition, the effect of water and counter ions was considered. It was observed that especially cationization, but also the degree of acetylation of the modified amylose chains had an effect on the interaction between the model surface and the polymer. This suggests that ionic interactions were dominant but also electrostatic interactions between OH and acetylated groups were significant in the adsorption process. The force field used and the presence of water molecules and counter ions also affected the adsorption of these polymers on the model surface.

    AB - This study was performed in order to obtain more information about the interactions between pulp fibers and acetylated cationic starch derivatives on a molecular scale. The adsorption of the polymers on the fiber surface was studied by simulating polymers on a fiber model surface at 300 K. Fractional atomic coordinates of regenerated cellulose II were used to generate a cellulose fiber surface model. Carboxylate groups were added on the cellulose surface to represent the anionic charge of pulp fiber which originates from hemicelluloses. Amylose chains cationized and acetylated atom by atom were chosen to represent four different starch derivatives. Atomic charges used in simulations were calculated by a semi-empirical PM3 single point calculation. In addition, the effect of water and counter ions was considered. It was observed that especially cationization, but also the degree of acetylation of the modified amylose chains had an effect on the interaction between the model surface and the polymer. This suggests that ionic interactions were dominant but also electrostatic interactions between OH and acetylated groups were significant in the adsorption process. The force field used and the presence of water molecules and counter ions also affected the adsorption of these polymers on the model surface.

    KW - molecular modelling

    KW - pulp fiber

    KW - cationic starch

    KW - amylose

    KW - adsorption

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