Cellulose

, Volume 20, Issue 1, pp 43–55 | Cite as

Crystalline cellulose elastic modulus predicted by atomistic models of uniform deformation and nanoscale indentation

Original Paper
First Online:
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Accepted:

Abstract

The elastic modulus of cellulose Iβ in the axial and transverse directions was obtained from atomistic simulations using both the standard uniform deformation approach and a complementary approach based on nanoscale indentation. This allowed comparisons between the methods and closer connectivity to experimental measurement techniques. A reactive force field was used that explicitly describes hydrogen bond, coulombic and van der Waals interactions, allowing each contribution to the inter- and intra-molecular forces to be analyzed as a function of crystallographic direction. The uniform deformation studies showed that the forces dominating elastic behavior differed in the axial and transverse directions because of the relationship between the direction of the applied strain and the hydrogen bonding planes. Simulations of nanoscale indentation were then introduced to model the interaction between a hemispherical indenter with the \((1\bar{1}0)\) surface of a cellulose Iβ rod. The role of indenter size, loading force and indentation speed on the transverse elastic modulus was studied and, for optimized parameters, the results found to be in good agreement with experimentally-measured transverse elastic modulus for individual cellulose crystals.

Keywords

Elastic modulus Nanoindentation Cellulose Molecular dynamics 
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Notes

Acknowledgments

The authors would like to thank Dr. Joseph Jakes of the USDA-Forest Service-Forest Product Laboratory for his insights on nanoscale indentation. The authors are grateful to financial support for this research provided by the Forest Products Laboratory under USDA grant: 11–JV–11111129–087 – Atomic-Scale Modeling of Cellulose Nanocrystals and for CNCs material, and Air Force Office of Sponsored Research grant: FA9550–11–1–0162.

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Copyright information

© Springer Science+Business Media Dordrecht 2012

Authors and Affiliations

  1. 1.School of Mechanical EngineeringPurdue UniversityWest LafayetteUSA
  2. 2.Forest Products LaboratoryUS Forest ServiceMadisonUSA
  3. 3.Birck Nanotechnology Center and the School of Material EngineeringPurdue UniversityWest LafayetteUSA
  4. 4.School of EngineeringUniversity of California MercedMercedUSA

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