Interface between monoclinic crystalline cellulose and water: Breakdown of the odd/even duplicity

Andreas Heiner (Corresponding Author), Olle Teleman

Research output: Contribution to journalArticleScientificpeer-review

70 Citations (Scopus)

Abstract

The interface between the (110) crystal face of cellulose Iβ and water was studied by molecular dynamics simulation with cellulose coordinates refined from electron diffraction data as a starting point. Potential energies, pucker parameters, torsion angles, and hydrogen bonding have been used for the characterization. Only the topmost layer in the cellulose differs in terms of structure and dynamics from the crystal bulk, but even these difference are small. At the surface approximately half of the cellulose intermolecular hydrogen bonding is lost, but this is compensated by hydrogen bonds with water molecules. Much of the difference between even and odd (200) planes disappears at the interface, except for the orientation of the glucose ring plane. Water dynamics is retarded by a factor of 2−3 close to the surface. The potential energy of water molecules in the first hydration layer is lower by 2 kJ/mol. The cellulose surface contains about five exposed hydroxyl groups per square nanometer, which accounts for the good hydration of the surface.

Original languageEnglish
Pages (from-to)511 - 518
Number of pages8
JournalLangmuir
Volume13
Issue number3
DOIs
Publication statusPublished - 1997
MoE publication typeA1 Journal article-refereed

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cellulose
Cellulose
breakdown
Crystalline materials
Water
Hydrogen bonds
water
Potential energy
Hydration
hydration
potential energy
Crystals
Molecules
hydrogen
glucose
Electron diffraction
Hydroxyl Radical
Torsional stress
crystals
torsion

Cite this

Heiner, Andreas ; Teleman, Olle. / Interface between monoclinic crystalline cellulose and water : Breakdown of the odd/even duplicity. In: Langmuir. 1997 ; Vol. 13, No. 3. pp. 511 - 518.
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Interface between monoclinic crystalline cellulose and water : Breakdown of the odd/even duplicity. / Heiner, Andreas (Corresponding Author); Teleman, Olle.

In: Langmuir, Vol. 13, No. 3, 1997, p. 511 - 518.

Research output: Contribution to journalArticleScientificpeer-review

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T1 - Interface between monoclinic crystalline cellulose and water

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AU - Heiner, Andreas

AU - Teleman, Olle

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