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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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

TY - JOUR

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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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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