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Title: Tensile strength of Iß crystalline cellulose predicted by molecular dynamics simulation

Author: Wu, Xiawa; Moon, Robert J.; Martini, Ashlie;

Date: 2014

Source: Cellulose Volume 21 2014; pp. 2233-2245

Publication Series: Scientific Journal (JRNL)

Description: The mechanical properties of Iß crystalline cellulose are studied using molecular dynamics simulation. A model Iß 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.

Keywords: cellulose, tensile strength, failure, elastic modulus, Poisson's ratio, molecular dynamics

Publication Notes:

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Wu, Xiawa; Moon, Robert J.; Martini, Ashlie 2014. Tensile strength of Iß crystalline cellulose predicted by molecular dynamics simulation. Cellulose Volume 21 2014; pp. 2233-2245.


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