Mechanical properties of cellulose nanofibrils determined through atomistic molecular dynamics simulations

S. Paavilainen, J.L. McWhirter, T. Róg, J. Järvinen, I. Vattulainen, Jukka Ketoja (Corresponding Author)

Research output: Contribution to journalArticleScientificpeer-review

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Abstract

We have carried out atomistic molecular dynamics simulations to study the mechanical properties of cellulose nanofibrils in water and ethanol. The studied elementary fibrils consisted of regions having 34 or 36 cellulose chains whose cross-sectional diameter across the fibril was roughly 3.4 nm. The models used in simulations included both crystalline and non-crystalline regions, where the latter were designed to describe the essentials parts of amorphous cellulose nanofibrils. We examined different numbers of connecting chains between the crystallites, and found out that the elastic constants, inelastic deformations, and strength of the fibril depend on this number. For example, the elastic modulus for the whole fibril can be estimated to increase by 4 GPa for each additional connecting chain.
Original languageEnglish
Pages (from-to)282-286
Number of pages4
JournalNordic Pulp and Paper Research Journal
Volume27
Issue number2
DOIs
Publication statusPublished - 2012
MoE publication typeA1 Journal article-refereed

Fingerprint

nanofibers
molecular dynamics
Cellulose
mechanical properties
Molecular dynamics
cellulose
mechanical property
Mechanical properties
Computer simulation
simulation
Elastic constants
elastic modulus
strength (mechanics)
Crystallites
modulus of elasticity
ethanol
Ethanol
Elastic moduli
Crystalline materials
Water

Keywords

  • Amorphous
  • cellulose
  • molecular dynamics
  • nanofibril
  • simulation
  • strain
  • stress

Cite this

Paavilainen, S. ; McWhirter, J.L. ; Róg, T. ; Järvinen, J. ; Vattulainen, I. ; Ketoja, Jukka. / Mechanical properties of cellulose nanofibrils determined through atomistic molecular dynamics simulations. In: Nordic Pulp and Paper Research Journal. 2012 ; Vol. 27, No. 2. pp. 282-286.
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Mechanical properties of cellulose nanofibrils determined through atomistic molecular dynamics simulations. / Paavilainen, S.; McWhirter, J.L.; Róg, T.; Järvinen, J.; Vattulainen, I.; Ketoja, Jukka (Corresponding Author).

In: Nordic Pulp and Paper Research Journal, Vol. 27, No. 2, 2012, p. 282-286.

Research output: Contribution to journalArticleScientificpeer-review

TY - JOUR

T1 - Mechanical properties of cellulose nanofibrils determined through atomistic molecular dynamics simulations

AU - Paavilainen, S.

AU - McWhirter, J.L.

AU - Róg, T.

AU - Järvinen, J.

AU - Vattulainen, I.

AU - Ketoja, Jukka

PY - 2012

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AB - We have carried out atomistic molecular dynamics simulations to study the mechanical properties of cellulose nanofibrils in water and ethanol. The studied elementary fibrils consisted of regions having 34 or 36 cellulose chains whose cross-sectional diameter across the fibril was roughly 3.4 nm. The models used in simulations included both crystalline and non-crystalline regions, where the latter were designed to describe the essentials parts of amorphous cellulose nanofibrils. We examined different numbers of connecting chains between the crystallites, and found out that the elastic constants, inelastic deformations, and strength of the fibril depend on this number. For example, the elastic modulus for the whole fibril can be estimated to increase by 4 GPa for each additional connecting chain.

KW - Amorphous

KW - cellulose

KW - molecular dynamics

KW - nanofibril

KW - simulation

KW - strain

KW - stress

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DO - 10.3183/NPPRJ-2012-27-02-p282-286

M3 - Article

VL - 27

SP - 282

EP - 286

JO - Nordic Pulp and Paper Research Journal

JF - Nordic Pulp and Paper Research Journal

SN - 0283-2631

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ER -