Tensile strength of Iβ crystalline cellulose predicted by molecular dynamics simulation

Xiawa (Eva) Wu, Robert J. Moon, Ashlie Martini

Research output: Contribution to journalArticle

36 Citations (Scopus)

Abstract

The mechanical properties of Iβ crystalline cellulose are studied using molecular dynamics simulation. A model Iβ crystal is deformed in the three orthogonal directions at three different strain rates. The stress-strain behaviors for each case are analyzed and then used to calculate mechanical properties. The results show that the elastic modulus, Poisson's ratio, yield stress and strain, and ultimate stress and strain are highly anisotropic. In addition, while the properties that describe the elastic behavior of the material are independent of strain rate, the yield and ultimate properties increase with increasing strain rate. The deformation and failure modes associated with these properties and the relationships between the material's response to tension and the evolution of the crystal structure are analyzed.

Original languageEnglish (US)
Pages (from-to)2233-2245
Number of pages13
JournalCellulose
Volume21
Issue number4
DOIs
StatePublished - Jan 1 2014

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Cellulose
Molecular dynamics
Strain rate
Tensile strength
Crystalline materials
Computer simulation
Mechanical properties
Poisson ratio
Failure modes
Yield stress
Crystal structure
Elastic moduli
Crystals
Direction compound

All Science Journal Classification (ASJC) codes

  • Polymers and Plastics

Cite this

Wu, Xiawa (Eva) ; Moon, Robert J. ; Martini, Ashlie. / Tensile strength of Iβ crystalline cellulose predicted by molecular dynamics simulation. In: Cellulose. 2014 ; Vol. 21, No. 4. pp. 2233-2245.
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Tensile strength of Iβ crystalline cellulose predicted by molecular dynamics simulation. / Wu, Xiawa (Eva); Moon, Robert J.; Martini, Ashlie.

In: Cellulose, Vol. 21, No. 4, 01.01.2014, p. 2233-2245.

Research output: Contribution to journalArticle

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