Tensile strength of Iβ crystalline cellulose predicted by molecular dynamics simulation

Xiawa Wu, Robert J. Moon, Ashlie Martini

Research output: Contribution to journalArticlepeer-review

114 Scopus citations


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
Issue number4
StatePublished - Aug 2014

All Science Journal Classification (ASJC) codes

  • Polymers and Plastics


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